NAT L INST. OF STAND & TECH R.I.C.

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PUBLICATIONS
 DATE DUE
f i tZ x tx

AMP \ Q 1998

Demco, Inc. 38-293

 OF STANDARDS
LIBRARY

UNITED STATES DEPARTMENT OF COMMERCE JUL 2 7 1976

762636
Peter G. Peterson, Secretary

(
C, NATIONAL BUREAU OF STANDARDS • Lawrence M. Kushner, Acting Director
:* no 3‘
;

/ 9 7^

Tables of
Molecular Vibrational Frequencies
Consolidated Volume I

Takehiko Shimanouchi

Department of Chemistry
Faculty of Science
University of Tokyo
Tokyo, Japan

NSRDS-NBS 39

L Stand. Ref. Data Ser., Nat. Bur. Stand. (U.S.), 39, 164 pages (June 1972)
NSRDAP

© 1972 by the Secretary of Commerce on Behalf of the United States Government

Supersedes and extends the data contained in Tables of Molecular Vibrational

Frequencies, NSRDS-NBS-6, Part 1; NSRDS-NBS-11, Part 2; and NSRDS-NBS-17, Part 3.

Issued June 1972

For sale by the Superintendent of Documents, U.S. Government Printing Office

Washington, D.C. 20402 (Order by SD Catalog No. C13. 48:39). Price S3
Stock Number 0303—0845
Library of Congress Catalog Card Number: 66-60085

II
 Foreword

The National Standard Reference Data System provides effective access to the quantitative
data of physical science, critically evaluated and compiled for convenience, and readily accessible
through a variety of distribution channels. The System was established in 1963 by action of the
President’s Office of Science and Technology and the Federal Council for Science and Technology,
with responsibility to administer it assigned to the National Bureau of Standards.
The System now comprises a complex of data centers and other activities, carried on in academic
institutions and other laboratories both in and out of government. The independent operational
status of existing critical data projects is maintained and encouraged. Data centers that are com-
ponents of the NSRDS produce compilations of critically evaluated data, critical reviews of the
state of quantitative knowledge in specialized areas, and computations of useful functions derived
from standard reference data. In addition, the centers and projects establish criteria for evaluation
and compilation of data and make recommendations on needed improvements in experimental tech-
niques. They are normally closely associated with active research in the relevant field.
The technical scope of the NSRDS is indicated by the principal categories of data compilation
projects now active or being planned: nuclear properties, atomic and molecular properties, sohd
state properties, thermodynamic and transport properties, chemical kinetics, and colloid and surface
properties.
The NSRDS and planning assistance from the National Research Council of
receives advice
the National Academy Academy of Engineering. An overall Review Com-
of Sciences-National
mittee considers the program as a whole and makes recommendations on policy, long-term planning,
and international collaboration. Advisory Panels, each concerned with a single technical area, meet
regularly to examine major portions of the program, assign relative priorities, and identify specific
key problems in need of further attention. For selected specific topics, the Advisory Panels sponsor
subpanels which make detailed studies of users’ needs, the present state of knowledge, and existing
data resources as a basis for recommending one or more data compilation activities. This assembly
of advisory services contributes greatly to the guidance of NSRDS activities.
The NSRDS-NBS series of publications is intended primarily to include evaluated reference
data and critical reviews of long-term interest to the scientific and technical community.

Lawrence M. Kushner, Acting Director

hi
 Contents
Page

Foreword ill

1. Introduction 1
2. Molecules selected and their ordering 1

3. Description of Tables 2
3.1 Symmetry 2
3.2 Symmetry number 2
3.3 Symmetry species 2
3.4 Numbering of frequencies 2
3.5 Approximate type of mode 2
3.6 Selected value of frequency 2
3.7 Infrared and Raman spectra 3
3.8 Comments 3
3.9 References 3
4. Tables of vibrational frequencies 3
5. Empirical formula index 158

IV
 Tables of Molecular Vibrational Frequencies

Consolidated Volume I

T. Shimanouchi

The compilations of fundamental vibrational frequencies of molecules previously published as

NSRDS-NBS-6, NSRDS-NBS-11, and NSRDS-NBS-17 have been revised and extended to 52
additional molecules. This consolidated volume includes data on a total of 223 molecules. Selected
values of the fundamental vibrational frequencies are given for each molecule, together with ob-
served infrared and Raman spectral data and citations to the original literature. The selection of
vibrational fundamentals has been based on careful studies of the spectral data and comprehen-
sive normal-coordinate analyses. An estimate of the accuracy of the selected values is included.
The tables provide a convenient source of information for those who require vibrational energy
levels and related properties in molecular spectroscopy, thermodynamics, analytical chemistry,
and other fields of physics and chemistry.

Key words: Fundamental frequencies; infrared spectra; polyatomic molecules; Raman spectra;
vibrational frequencies.

1. Introduction

Establishing the assignment of molecular vibra- tors. In 1964 a project for producing such tables was
tional frequencies has fundamental importance in initiated at the University of Tokyo in cooperation
elucidating various problems in physics and chem- with the National Standard Reference Data System
istry. The information concerning the force field of the National Bureau of Standards. The evaluated
and motion of atoms in a molecule can be most data resulting from this project have been published
from its vibrational frequencies. If
directly derived as Tables of Molecular Vibrational Frequencies,
all the vibrational frequencies of a molecule are Part 1 (NSRDS-NBS-6), Part 2 (NSRDS-NBS-11)
known, as well as the molecular structure, thermo- and Part 3 (NSRDS-NBS-17). The present volume
dynamic quantities can be easily computed on the consists of the contents of these three publications,
ideal gas model. Thus, the need for a tabulation of after extensive revision in the light of new experi-
evaluated reference data on molecular vibrational mental data, plus tables for 52 additional molecules.
frequencies has often been felt by many investiga-

2. Molecules Selected and Their Ordering

The present volume contains tables of funda- ing rules:

mental vibrational frequencies for 223 molecules.
The molecules were selected from basic organic and (a) Number of carbon atoms.
(b) Total number of atoms.
inorganic molecules for which the vibrational assign-
(c) Molecular shape: linear, planar, and non-
ments have been established with little ambiguity.
planar.
The effort of extending the tables to many other
(d) Molecular symmetry, in descending order
important molecules is continuing in this laboratory.
Diatomic molecules and electronically excited species
of the number of symmetry elements. Iso-
topically substituted molecules directly
are not included in this volume, since refs. [1] and
1
follow the normal species regardless of their
[2] contain good compilations of data for them.
symmetry.
Rotational isomers are treated as independent mo-
lecular species, and a separate table is made for each
(e) Atomic number of main atoms.
of the isomers. When the gas and liquid state spectra
(f) Atomic number of the other atoms.
are significantly different from each other, they are
Molecules are first divided into groups by the
tabulated separately. items (a) and (b) and the ordering of molecules in
The molecules are ordered according to the follow each group is given by the items (c), (d), (e), and
(f). A complete list in the order presented is given at
1
Figures in brackets indicate the literature references on the beginning of the tables. Indices by compound
page 3. name and empirical formula follow the tables.

1
 3. Description of Tables
3.1.
Symmetry of mode:

stretch. stretching
(point group) of each molecule is
The symmetry deform. deformation
given by the Schoenflies notation. Detailed discus- rock. rocking
sions of symmetry properties will be found in refs. twist. twisting
3.2.
[3] and [4]. wag. wagging
scis. scissors
Symmetry Number bend. bending
sym. or s- symmetrical
anti. or a- antisymmetrical
The symmetry number, a, is used in the calcula-
tion of thermodynamic quantities. It is the number
deg. or cL. ^ degenerate
ip- in-plane
of indistinguishable positions into which the molecule
op- out-of-plane
3.3.
can be transformed by simple rigid rotations. A
general discussion and pertinent formulas may be The plane to which the in-plane and out-of-plane
found in ref. [4], page 508. expressions refer is the molecular plane of a planar
molecule or the symmetry plane of a general mole-
Symmetry Species cule belonging to point group C s Local symmetry
.

coordinates of the CX
3 groups attached to a rela-

tively large molecule are designated as s-stretch

In the table the normal modes are divided into s-deform., d-stretch., and d-deform. In such a mole-
the symmetry species of the point group to which the
cule with low symmetry none of the normal vibra-
molecule belongs. The ordering of species in each tions are genuinely "symmetrical” or "degenerate”
3.6.
point group is given in table I, which is a summary
with respect to the three-fold symmetry axis of the
of tables 12-30 of ref. [4]. When a molecule has two
CX 3 group. However, the notation is retained be-
or three planes of symmetry, the relationship be-
cause it is convenient for indicating the correspond-
tween the vibrational modes and symmetry species ence between similar modes in large and small
cannot be defined uniquely. In such cases we gen- molecules.
erally follow the notation adopted in ref. [4].

Selected Value of Frequency

3.4. Numbering of Frequencies
The fundamental frequency vi is defined as the
The numbering is by Vi given in the
indicated difference between the term values G{vi = 1, all
second column of each table. The normal modes are other vj = 0) and G(vi — 0, and other v3 = 0) ex-
-1
first grouped into symmetry species, and then those pressed in cm Fundamental frequencies rather
.

in each species are ordered from higher to lower than harmonic frequencies (co ) are listed in the
z

values of the frequency. However, we always denote table. Although harmonic frequencies are of greater
the bending vibration of a linear triatomic molecule physical significance, they are accurately known only
as V 21 following the widely accepted tradition. For for a small number of polyatomic molecules. The
the C 2 X 6 type of molecule we adopt the numbering
-1
selected values are rounded to the nearest 1 cm .

given in ref. [4], although it is based on sym- The letter code, A, B, C, D, or E following the
metry. For some deuterated compounds the fre- selected value of frequency indicates the evaluator’s
quencies are arranged so that the same Vi numbering judgment of the accuracy of the value. The basis
isgiven to the corresponding vibrational modes of for estimating accuracy of an observed frequency is
deuterated and normal compounds. given in table III, together with the range of un-
certainty in cm -1
for each grade.
Frequencies derived from infrared and Raman
3.5. Approximate Type of Mode measurements in the gaseous state are chosen unless
otherwise mentioned. When a detailed analysis of
The approximate type of mode given in the third the rotational fine structure of an infrared band is
column of each table is the local symmetry coordi- available, the band center vo is chosen as the funda-
nate which makes the maximum contribution to the mental frequency and given the uncertainty code A
normal mode. Local symmetry coordinates are de- (see below). For a well-analyzed perpendicular band
fined for several chemical groups in table II. It of a symmetric top molecule, the frequency listed
should be emphasized that two or more local sym- contains the nonvibrational part A' £ 2 where A' is ,

metry coordinates are often coupled strongly in a the rotational constant of the vibrational level and
normal coordinate, and the approximate type of £ is the Coriolis coupling constant. This is in accord
mode given in the table has only limited significance with the definition of vq given in ref. [4], page 404
in such a case. and equation (IV, 60).
The following abbreviations are used for the type When the spectra in the gaseous state are not

2
available, the frequencies observed in the liquid or estimates of intensity are taken from the original
solid state are listed.When no spectral data have references without any attempt at critical evaluation.
3.8.
been obtained, the results ofnormal vibration calcu-
lations or of some other methods of estimating fre-
Comments
quencies are listed with the grade or E. D In the last column of each table brief comments
Torsional frequency may be calculated using the are added to give special information which is not
barrier height and reduced moment derived from indicated in the preceding columns. The abbrevia-
microwave spectroscopy. The value obtained in this tions used in this column are as follows:
way is given as MW -1
(frequency in cm ) in the
FR Fermi resonance with an overtone or a
"Comments” column or as a footnote for comparison
combination tone indicated in the par-
with the value observed or calculated by the normal
entheses.
coordinate treatment. Microwave data are taken
from ref. [6] unless otherwise noted.
OC Frequency estimated from an overtone or a
combination tone indicated in the par-
For many molecules the assignments given in the
entheses.
literature have been checked by normal vibration
calculations carried out in this laboratory as part of
CF Calculated frequency.
the project. Revisions in some assignments have
SF Calculation shows that frequency approxi-
been made as a result of these calculations. The de-
mately equals that of the vibration indi-
cated in the parentheses.
tails of the normal coordinate treatment and evalua-
tion of force constants may be found in ref. [5].
OV Overlapped by the band indicated in the
3.9.
parentheses.
Thermodynamic quantities may be computed in
most cases by employing the harmonic oscillator
MW Torsional frequency calculated from micro-
partition function and by assuming that the har-
wave spectroscopic data.
monic frequencies are not much different from the
RP Frequency determined by the Ritz
principle.
fundamental frequencies given here. Such an ap-
3.7. is not adequate, however, for molecules
proximation Footnotes and References
with highly anharmonic motions such as internal
rotation, inversion, and ring-puckering. The vibra- The footnote is used to supply other necessary
tional partition function should be formed for these information which cannot be placed simply in the
molecules by summing the terms due to the indi- column of Comments. The references accompanying
vidual energy levels. the table are not comprehensive. Only the papers
relevant to the present tabulation are cited. The
Infrared and Raman Spectra
abbreviations IR, R, MW,
and Th stand for infrared,
Raman, microwave, and theoretical, respectively.

The observed infrared and Raman frequencies are

given in the fifth and sixth columns of each table.
Rough estimates of relative intensities, band shapes, acknowledge the assistance of the members of
I

and polarization characteristics are also given. An my laboratory at the University of Tokyo in carry-
additional significant figure is included here when ing out this project. I also express my sincere thanks
warranted. The abbreviations used here are as to many members of the National Bureau of Stand-
follows: ards, particularly to C. W. Beckett, D. R. Lide, Jr.,
E. L. Brady, and S.A. Rossmassler who offered
VS very strong helpful suggestions in the planning of the tables.
s strong
M medium References
W weak [1] Herzberg, G., Spectra of Diatomic Molecules, Second
VW very weak Edition (Van Nostrand, New York, 1950).
ia inactive [2] Herzberg, G., Electronic Spectra of Polyatomic Molecules
(Van Nostrand, New York, 1966).
b broad
[3] Wilson, E. Bright, Jr., Decius, J. C., Cross, Paul C.,
vb very broad Molecular Vibrations (McGraw-Hill, New York, 1955).
sh shoulder [4] Herzberg, G., Infrared and Raman Spectra of Polyatomic
polarized Molecules (Van Nostrand, New York, 1945).
P Shimanouchi, T., Molecular Force Field, in Physical
[5]
dp depolarized
Chemistry, edited by Eyring, Henderson, and Jost. Vol.
4, chap. 6, New York, 1970 (Academic Press).
For some molecules the relative intensities of Raman
[6] Starck, B., Landolt-Bornstein Numerical Data and Func-
lines are indicatedby the numbers from one to ten tional Relationships in Science and Technology, New
in accordance with the tradition widely used. These Series, Group II, Vol. 4 (Springer-Verlag, Berlin, 1967).

4. Tables of Vibrational Frequencies

Page
Co-triatomic molecules
Page 3 Nitrous oxide, 15
N20 10
1 Nitrous oxide, 14
N20 9 4 Water, HO
2 10
2 Nitrous oxide, 14
N NO
15
9 5 Water -di, HDO 10

3
 Page
Co-eight-atomic molecules
6 Water-d 2 ,
D02 11
Page
7 Oxygen difluoride, F0 2 11
8 Oxygen dichloride, 35
C1 2 16 0 12
55 Diborane, 10
B 2 H 6 36
56 Diborane, nB 2H 6 37
9 Hydrogen sulfide, HS 2 12
Deuterium sulfide, DS 13
57 Diborane-d 6 ,
10
B D 2 6 38
10 2

11 Sulfur dioxide, 32
S 16
0 2 13
12 Hydrogen selenide, H Se 2 14 Ci-triatomic molecules
13 Hydrogen deuterium selenide, HDSe 14
58 Carbon dioxide, 12
C 16 0 2 39
59 Carbon dioxide, 13
C 16 0 2 39
Co-four-atomic molecules 60 Carbon disulfide, 12
C 32 S 2 40
61 Carbonyl sulfide, 12
C 16 0 32 S 40

14 Ammonia, NH 3 15
62 Hydrogen cyanide, HCN 41

15 Ammonia -d3, ND3 15

63 Deuterium cyanide, DCN 41

16 Nitrogen trifluoride, NF3 16

64 Cyanogen chloride, 35
C1CN 42

17 Phosphine, PH 3 16
65 Cyanogen chloride, 37
C1CN 42

18 Phosphine-d 3 , PD 3 17
66 Cyanogen bromide, 79
BrCN 43

19 Phosphorus trifluoride, PF3 17

67 Cyanogen bromide, 81
BrCN 43

20 Phosphorus trichloride, PCI 3 18

21 Arsine, ASH 3 18 Ci-four-atomic molecules
22 Arsine-d 3 , AsD 3 19
23 Stibine, SbH 3 19 68 Formaldehyde, H CO 2 44
24 Stibine-d 3 , SbD 3 20 69 Formaldehyde-di, HDCO 44
70 Formaldehyde-d 2 , D CO 2 45

Co-five-atomic molecules
Ci-five-atomic molecules

25 Silane, SiH 4 20
26 SiH 2 D 2
71 Methane, CH 4 45
Silane-d 2 , 21
27 Silane-d 3 , SiHDs 21
72 Methane-di, CH D 3 46

28 Silane-d 4 , SiD 4 22
73 Methane-d 2 , 2 CH D
2 46

29 SiF 4
74 Methane-d 3 , CHD
3 47
Silicon tetra fluoride, 22
30 SiCl 4
75 Methane-d 4 , 4 CD 47
Silicon tetrachloride, 23
76 Carbon tetrafluoride, CF 4 48
31 Silicon tetrabromide, SiBr 4 23
77 Carbon tetrachloride, CC1 4 48
32 Silicon tetraiodide, Sil 4 24
78 Carbon tetrabromide, CBr 4 49
33 Germane, GeH 4 24
79 Carbon tetraiodide, CI 4 49
34 Germane-di, GeHsD 25
35 Germane-d 2 GeH D
80 Methyl fluoride, CH 3 F 50
25
, 2 2
81 Methyl fluoride-d 3 CD 3 F , 50
36 Germane-d 3 GeHDs 26
37 Germane-d 4
,

GeD
82 Methyl chloride, CH 3 CI 51
26
,

Germanium tetrachloride,
4
83 Methyl chloride-d 3 CD 3 CI , 51
38 GeCl 4 27
84 Methyl bromide, CHsBr 52
39 Germanium tetrabromide, GeBr 4 27
85 Methyl bromide-d 3 CDsBr , 52
40 Tin tetrachloride, SnCl 4 28
86 Methyl iodide, CH 31 53
41 Tin tetrabromide, SnBr 4 28
42 SiH^F
87 Methyl iodide-d 3 CD 31
, 53
Silyl fluoride, 29
88 Trifluoromethane, CHF 3 54
43 Silyl chloride, SiH 3 Cl 29
89 Trichloromethane, CHCI 3 54
44 Silyl bromide, SiH 3 Br 30
90 Trichloromethane-di, CDCI 3 55
45 Bromotrichlorosilane, SiBrCls 30
91 Tribromomethane, CHBr 3 55
46 Trichloroiodosilane, SiCUI 31
92 Tribromomethane-di, CDBr 3 56
47 Tribromochlorosilane, SiBrsCl 31
93 Bromotrichloromethane, CBrCls 56
48 Chlorotriiodosilane, SiCll 3 32
94 Tribromochloromethane, CBrsCI 57
49 Dibromodichlorosilane, SiBr 2 Cl 2 32
95 Dichloromethane, CH 2 C1 2 57
96 Dichloromethane-dj, CHDC1 2 58

Co-seven-atomic molecules 97 Dichloromethane-d 2 , CD C1 2 2 58

98 Dibromomethane, CH Br 2 2 59
99 Dibromomethane -di, CHDBr 2 59
50 Sulfur hexafluoride, SFe 33 100 Dibromomethane-d 2 , CD 2 Br 2 60
51 Selenium hexafluoride, SeFe 33 101 Dibromodichloromethane, CBr 2 Cl 2 60
52 Molybdenum hexafluoride, M 0F 6 34 102 Bromochloromethane, CH BrCl 2 61
53 Tungsten hexafluoride, WF 6 34 103 Bromochloromethane-di, CHDBrCl 61
54 Uranium hexafluoride, UF6 35 104 Bromochloromethane -d 2 , CD 2 BrCl 62

4
 Page Page

105 Formic acid, HCOOH 62 149 Ethylene oxide, H 40

C 2 87
106 Formic acid-d 2 , DCOOD 63 150 Ethylene oxide-d 4 , C D 40 2 88
151 Acetaldehyde, CH CHO 3 89
Ci-six-atomic molecules 152 Acetaldehyde-di, CH CDO 3 90
153 Acetaldehyde-d 4 , CD CDO 3 91

107 Methanol, CH OH (Gas) 3 63

108 Methanol, CH OH (Liquid)
3 64 C 2 -eiglit>atomic molecules
109 Methanol-di, CH OD (Gas) 3 64
110 Methanol-di, CH OD (liquid) 3 65 154 Ethane, CH 3 CH 3 92
111 Methanol-d 3 , CD OH (gas) 3 65 155 Ethane-1 1 l-d 3 , CH 3 CD 3, , 93
112 Methanol-d 3 , CD OH (liquid) 3 66 156 Ethane-d 6 , CD 3 CD 3 94
113 Methanol-d 4 , CD OD (gas) 3 66 157 Hexafluoroethane, CFsCF 3j . 95
158 Hexachloroethane, CCI 3 CCI 3 95
Ci-seven-atomic molecules 159 Hexabromoethane, CBr CBr 3 3 96
160 1 ,2-Dichloroethane, CH CICH 2 2 CI (trans
form) 97
114 Methylamine, CH NH 3 2 67
115 Methylamine-d 2 CH ND 3 2 68
161 1 ,
2 -Dichloroethane, CH CICH 2 2 CI (gauche
,
form) 98
116 Methylamine-d 3 , CD NH 3 2 69
162 ,2-Dibromoethane, CH^BrCH^Br (trans
117 Methylamine-ds, CD ND 3 2 70
1
form) 99
163 1 2-Dibromoethane,
, CFLBrCELBr (gauche
C2-four-atomic molecules form) 100
-
- 164 l-Bromo-2-chloroethane, CFLClCELBr (trans
118 Acetylene, CHCH 71 form) 101
119 Acetylene-di, CHCD 71 165 l-Bromo-2-chloroethane, CELCICHoBr (gauche
120 Acetylene-d 2 ,
CDCD 72 form) 102
121 Fluoroacetylene, CHCF 72 166 Fluoroethane, CH 3 CH 2F 103
122 Chloroacetylene, CHCC1 73 167 Chloroethane, CH 3 CH 2 C1 104
123 Bromoacetylene, CHCBr 73 168 Bromoethane, CH^CEUBr 105
169 Ethylene imine, C 2H 5 106 N
C2-six-atomic molecules 170 Methyl formate, HCOOCH 3 107
171 Methyl formate -di, DCOOCH 3 108
124 Ethylene, CH CH 2 2 74 172 Methyl formate-d 3 , HCOOCD 3 109

125 Ethylene-d 4 , CD 2 4 75 173 Methyl formate-d 4 DCOOCD 3 110

,

126 Tetrafluoroethylene, CF CF 2 2 75 174 Acetic acid, CH 3 COOH Ill

127 Tetrachloroethylene, CCI 2 CCI 2 76 175 Acetic acid-di, CH 3 COOD 112

128 Tetrabromoethylene, CBr 2 CBr 2 76

129 cis-1 ,2-Difluoroethylene, CHFCHF 77 C -nine-atomic molecules
2

130 cis-1 ,2-Difluoroethylene-di, CHFCDF 77

131 cis-1 2 -Difluoroethylene-d 2 , CDFCDF 78 176 Dimethylether, CH OCH 3 3 113
132 trans-1 2 -Dichloroethylene, CHC1CHC1 78 177 Dimethylether-d 3 , CH OCD 3 3 114
133 trans-l, 2 -Dichloroethylene-di, CHC1CDC1.... 79
134 trans-1, 2 -Dichloroethylene-d 2 , CDC1CDC1. ... 79
C3-seven-atomic molecules
135 cis-1 2 -Dichloroethylene, CHC1CHC1 80
136 cis- 1 2 -Dichloroethylene-di,
,
CHC1CDC1 80
178 Allene CH CCH 115
2 2
137 cis-1 2 -Dichloroethylene-d 2 , CDC1CDC1 81
179 Methylacetylene, CH CCH . 116
3
138 trans-1 2-Dichloro-l 2-difluoroethylene,
, ,
180 Methylacetylene-di, CH CCD 3 116
CFC1CFC1 81
181 Methyl-d -acetylene, CD CCH 117
3 3
139 1 .
1 Dichloroethylene, CH CCI 2 2 82
182 Methylacetylene-d CD CCD 4, 3 117
140 1 .
1 Dichloroethylene-di, CHDCCL 82
183 Malononitrile, NCCH CN 2 118
141 1 ,
l-Dichloroethylene-d 2 , CD CCI 2 2 83
184 Malononitrile-d NCCD CN 2, 2 118
142 1 , l-Dichloro- 2 2 -difluoroethylene,
,
CF CCI
2 2 ... 83
143 Methyl cyanide, CH CN 84
144 Methyl cyanide -d 3 CD CN
3

84
C 3 -eight-atomic molecules
, 3

145 Methylisocyanide, CH NC 3 85
146 Methylisocyanide-d 3 CD NC 3 85
185 Propenal, CH CHCHO 2 119
,

C -nine-atomic molecules
3
C2-seven-atomic molecules
186 Cyclopropane, C 3 H 6 120
147 1,2,5-Oxadiazole, C H 2N 20 2 86 187 Cyclopropane-d 6 , CD 3 6 121
148 Silylacetylene, SiHsCCH 86 188 Ethylcyanide, CH CH CN 3 2 122

5
 - , ,

Page Page

C 3 -ten-atomic molecules 209 1 3-Butadiene -d e,

, CD 2 CDCDCD 2 143
210 2-Butyne, CH 3 CCCH 3 144
189 Acetone, CH COCH 3 3 123
190 Acetone-a a a-d 3 ,,
CH 3 COCD 3
,
124 C -12-atomic molecules
4

191 Acetone-d 6 CD 3 COCD 3

,
125
211 Cyclobutane, C 4 H 8 145
C -ll-atomic molecules
3 212 Cyclobutane -dg, C 4D 8 146
213 2-Methylpropene, (CH 3 ) 2 CCH 2 147
192 Propane, CH 3 CH 2 CH 3 126 214 2 -Methyl-d 3 -propene- 3 3 3 -d 3 (CD 3 ) 2 CCH 2
, , . . . 148
193 Propane-2 2 -d 2 CH 3 CD 2 CH 3 ,
127
194 Propane-1 1 l-d 3 ,, CH 3 CH 2 CD 3
,
128 C 4 -13-atomic molecules
195 Propane-1, 1,1, 3, 3, 3-d 6 CD 3 CH 2 CD 3 , 129
196 Propane-ds, CD 3 CD 2 CD 3 130 215 2-Butanone CH COCH CH
3 2 3 (trans form) 149
197 Methyl acetate, CH COOCH
3 3 131
198 3-
Methyl acetate-d 3 , CD COOCH 3 3 132
C -14-atomic molecules
4
199 3-
Methyl-d 3 -acetate, CH COOCD 3 3 133
200 Methyl acetate-d 6 , CD COOCD 3 3 134
216 n-Butane, CH CH CH CH
3 2 2 3 (trans form) 150
217 n-Butane, CH CH CH CH 2 3 (gauche form) .... 151
C 4 -six -atomic molecules
3 2

C -12-atomic molecules
6
201 Butadiyne, HCCCCH 135

218 Benzene, CeHe 152

C 4- nine- atomic molecules 219 Benzene-d 6 , CeDe 153
1.3-
202 Furan, C 4 H 40 136
C -18-atomic molecules
C 4H 4S
6
203 Thiophene, 137
204 Thiophene-d 4 C 4D 4 S ,
138
220 Cyclohexane, C 6 H 12 154
221 Cyclohexane-di 2 , C D 12 6 155
C 4 -ten-atomic molecules

205 Butadiene, CH CHCHCH 2 2 139 Polymer

206 1 . Butadiene-l-di (trans), CH CHCHCHD 2 . . . 140
207 1. 3 Butadiene -1,1, 2 -d CH CHCDCD 3, 2 2 141 222 Poly (methylene), (CH n 2) 156
208 1 . Butadiene-l ,1,4, 4-d CD CHCHCD 4, 2 2 142 223 Poly (methylene^), (CD 2) n 157

6
 Table I. Ordering of symmetry species

(In the present volume small letters are used to designate the species of fundamental frequencies)

Point group Symmetry species Point group Symmetry species

U A, B D 3h A/, Ai", A/, A,", E', E"

U A', A" D 5h A/, Ai", A* A,", 7
, Ei', Ei", E 2 ', E 2"
U A Au9, Dh 4 Aip, Aiu, 2 p, A A 2u , Bip, Bi„, B 2 p, B „, E e L u
2 ,

2v Ai, A Bi, B 2
2, Deh Ai a , Alu, 2 g, A A 2 U9 Blti? 1^2(79 B W Eig,
2 9

h
2 A Au
g, , Bp, B u Elu? E 2 ,9 E2 u
UUOO
2 A, Bi, B2, B3 D wh 2 p~*", 2„+, 2 p , 2u > 7Tp, 7Tu, Ap, Au, 4*p, 4*U, ...

2h A p, A u, Bi , Biu? B 2 p, B 2 u? B3P, B3U

fl
c 3 A, E
U Ai, A
2, E c 6 A, B, Ei, E 2
Ai, A2, E s6 A Au9 E„ Eu
5 v Ai, A
2 , Ei, E 2 Csh A', A", E\ E"
00v S + , 2~, 7r. A, <£, ... C 4h Ag, Au9 B(79 Bu9 E„ Eu
QUUUCJQ

iv? D4, D 2d Ai, A 2, B 1? B2, E C 6 h A Aug, 9 -t5^9 -t^U 9 El 0 , -fcj 1 9 E 2 ,9 E 2 U

sv» E>6 Ai, A2, Bi, B2, Ei, E2 T d ,0 Ai, A 2, E, Fi, F 2

3 d Alp, Alu, A2 p, A2 ut Ep, E u oh Al A 0, 1 U9 A2^9 A 2W9 E^, Eu 9 -t 1^9 -t lli9 2(79 2 tt

D 4a Ai, A 2, Bi, B2, Ei, E2, E3 T A, E, F

Table II. Definition of local symmetry coordinates

(a) Local symmetry coordinates for the CH 3 group (see fig. la) (c) Local symmetry coordinates for the CH group (see
CH 3 symmetrical stretching: (Ari Ar 2 Ar 3 )/V3 + + fig. lc)
CH 3 degenerate stretching: (2Ari — Ar 2 — Ar 3 )/V 6 CH stretching: ArcH
(A 2 - Ar3 )/V2 CH bending: ( 2 A/3 hx ~ A/3 hy — A/3 hz )/\/6
CH3 symmetrical deformation: (A/3 hy — A^hz)/V 2
(Aa 2 3 + Aa3i Aai2 — A/3i — AP 2 — Afif) / V 6
+ CH
7
(d) Local symmetry coordinates for the planar 2 group
CH 3 degenerate deformation: (2A«23 — Aa 31 — Aai 2 )/V 6 (see fig. Id)
(Aa3i — Aai 2 )/\/2 CH 2 symmetrical stretching: (Ari + A 2 )/ y/2
CH 3 rocking: (2A/3i — AP 2 — A^ 3 )/\/6 CH 2 antisymmetrical stretching: (Ari — Arf)/\/2
(Aft - A/3 3 )/V2. CH 2 scissors: (2Aa — A/3i — A(32)/\/ 6
(b) Local symmetry coordinates for the CH 2 group (see CH 2 rocking: (A/3i — Aj8 2 )/\/2
fig. lb) CH 2 wagging: A0*sin a.
CH symmetrical stretching: (Ari
2 Ar 2 )/V2 + (e) Local symmetry coordinates for the planar CH group
antisymmetrical stretching: (Ari — Ar 2 ) / V2 (see fig. le)
CH 2 scissors: (4Aa — A/3ix — A/3 2x — A/3iy — A/3 2 y)/\/20 CH stretching: ArcH
CH 2 wagging: (A/3ix A/3 2 x — Afty — A/32y)/2
+ in -plane CH bending: (A/3 hx — A 0 hy )/\/2
CH 2 twisting: (A/3ix — A 02X — Afty + A/3 2 y)/2 out -of -plane CH bending: A0H*sinYXY .

CH 2 rocking: (A/3ix — A/3 2 x + A/3iy — A/3 2 y)/2.

7
 H

Figure 1. Parameters of methyl, methylene, and methin groups.

Table III. Uncertainty code for the selected values of frequencies

Notation Uncertainty Basis*

cm 1

A 0—1 (i) Gas, grating spectrometer, rotational fine structure accurately analyzed.
(ii) Gas, grating spectrometer, a sharp Q branch.
B 1—3 (i) Gas, grating spectrometer, rotational fine structure partly analyzed.
(ii) Gas, prism spectrometer, fairly high resolution (e.g., 700 —
1000 cm -1
for NaCl prism).

c 3—6 (i) Gas, prism spectrometer, low resolution (e.g., 1000 — 2000 cm -1 for
NaCl prism).
(ii) Solid, liquid or solution, accurate measurement.

D 6 — 15 (i) Gas, prism spectrometer, very low resolution (e.g., >2000 cm -1 for
NaCl prism).
(ii) Solid, liquid or solution, inaccurate measurement.

E 15 — 30 (i) Value estimated from Fermi resonance doublet.

(ii) Value estimated from overtone or combination tone.
(iii) Calculated frequency.

* The uncertainty assigned here to each method of measurement is a typical value; greater accuracy is often achieved with
some of the methods.

8
Molecule: Nitrous oxide N0
14
2 No. 1
Symmetry C w v Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cmr 1
(Gas) (Gas)
cr
+ V\ NN stretch 2224 A 2223.7 VW 2224 W
7T Vi Bend 589 A 588.7 S 589 W
a+ Vz NO stretch 1285 A 1284.9 VS 1287 VS

References
[1] R. Landolt-Bomstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,”
6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer -Verlag, Berlin, Gottingen, Heidel-
berg, 1951).
[2] IR. Mol. Spectrosc. 12, 360 (1964).
J. Pliva, J.
[3] IR. R. P. Grosso and T. K. McCubbin, Jr., J. Mol. Spectrosc. 13, 240 (1964).

Molecule: Nitrous oxide N NO

14 15
No. 2
Symmetry C xv Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm-1
(Gas)
a+ V\ l\ INI stretch 2202 A 2201.6
7 V2 Bend 585 A 585.3
<7
+ vz NO stretch 1270 A 1269.9

References
[1] IR. Mol. Spectrosc. 12, 360 (1964).
J. Pliva, J.
[2] IR. R. P. Grosso and T. K. McCubbin, Jr., J. Mol. Spectrosc. 13, 240 (1964).

9
 '

Molecule: Nitrous oxide 15

N0
2 No. 3
Symmetry C av Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas)
(7
+ V\ NN stretch 2155 A 2154.7
TT V2 Bend 572 A 571.9
<J
+ vz NO stretch 1265 A 1265.3

References
See No. 2.

Molecule: Water H02 No. 4

Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas) (Gas)
ax V\ Sym. stretch 3657 A 3656.65 3654
V2 Bend 1595 A 1594.59
fci V3 Antisym. stretch 3756 A 3755.79

References
[1] R. E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).
[2] IR. W. S. Benedict, N. Gailar and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).

Molecule: Water-di HDO No. 5

Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas) (Gas)
a V\ OD stretch 2727 A 2726.73 2718
V2 Bend 1402 A 1402.20
Vz OH stretch 3707 A 3707.47

References
[1] R. E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).
[2] IR. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
[3] IR. N. Gailar and F. P. Dickey, J. Mol. Spectrosc. 4, 1 (1960).

10
Molecule: Water-d 2 D02 No. 6
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm l

(Gas) (Gas)
ai Vi Sym. stretch 2671 A 2671.46 2666
V2 Bend 1178 A 1178.33
bi vz Yntisym. stretch 2788 A 2788.05

References
[1] R. E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).
[2] IR. ¥. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).

Molecule: Oxygen difluoride F0 2 No. 7

Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas)
at Vi Sym. stretch 928 B 928 S
V2 Bend 461 B 461 S
6i vz Yntisym. stretch 831 B 831 VS

References
[1] IR.R. G. Herzherg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR.Th. H. J. Bernstein and J. Powling, J. Chem. Phys. 18, 685 (1950).
[3] IR.Th. E. A. Jones, J. S. Kirby-Smith, P. J. H. Woltz, and A. H. Nielsen, J. Chem. Phys. 19, 337 (1951).

11
Molecule: Oxygen dichloride 35
Cl 2 ie O No. 8
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm ~ 1

(Gas)
ai V\ Sym. stretch 639 D 638.6 VS
(Ar matrix)
V2 Bend 296 C 296.4 W
(solid)
bi vz Antisym. stretch 686 C 685.9 S

References
[1] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and
references cited there.
[2] IR.Th. K. Hedberg, J. Chem. Phys. 19, 509 (1951).
[3] IR.Th. M. M. Rochkind and G. C. Pimentel, J. Chem. Phys. 42, 1361 (1965).

Molecule: Hydrogen sulfide HS 2 No. 9

Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas)
«l Vi Sym. stretch 2615 A 2614.6
V2 Bend 1183 A 1182.7
hi Vz Antisym. stretch 2626 B 2626

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
ences cited there*
[2] IR. J. B. Lohman, F. P. Reding, and D. F. Hornig, J. Chem. Phys. 19, 252 (1951).
[3] IR. H. C. Allen, Jr., L. R. Blaine, E. K. Plyler, and P. C. Cross, J. Chem. Phys. 24, 35 (1956).
[4] IR. H. C. Allen, Jr., and E. K. Plyler, J. Chem. Phys. 25, 1132 (1956).

12
Molecule: Deuterium sulfide DS 2 No. 10
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cmr 1
(Gas) (Gas)
ai vy Sym. stretch 1896 A 1896.38 1891.6
V2 Bend 855 A 855.45
by V3 Antisym. stretch 1999 E 1999

References
[1] IR. A. H. Nielsen and H. H. Nielsen, J. Chem. Phys. 5, 277 (1937).
[2] R. G. M. Murphy and J. E. Vance, J. Chem. Phys. 6, 426 (1938).
[3] R. R. E. Miller and D. F. Eggers, Jr., J. Chem. Phys. 45, 3028 (1966).

Molecule Sulfur dioxide 32

S 16 0 2 No. 11
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cm~ l
(Gas) (Gas)
ay Vy Sym. stretch 1151 B 1151.4 S 1150.5 S, p
V2 Bend 518 B 517.7 S 524.5 W, p
(liquid)
by vz Antisym. stretch 1362 B 1361.8 S 1336.0 W, dp
(liquid)

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
cnees cited there.
[2] IR. R. D. Shelton, A. H. Nielsen, and V. H. Fletcher, J. Chem. Phys. 21, 2178 (1953).
[3] IR. S. R. Polo and M. K. Wilson, J. Chem. Phys. 22, 900 (1954).

13
Molecule: Hydrogen selenide H Se
2 No. 12
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm -1
(Gas)
ai Vi Sym. stretch 2345 B 2344.5 S
V2 Bend 1034 A 1034.2 S
bx vz Antisym. stretch 2358 B 2357.8 S

References
[1] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and
references cited there.
[2] IR.Th. E. D. Palik, J. Mol. Spectrosc. 3, 259 (1959).

Molecule: Hydrogen deuterium selenide HDSe No. 13

Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm~ l

(Gas)
a
/
V\ SeD stretch 1691 C 1691
V2 Bend 912 C 912
V3 SeH stretch 2352 C 2352

References
[1] IR.R.Th. D. M. Cameron, W. C. Sears, and H. H. Nielsen, J. Chem. Phys. 7, 994 (1939).
[2] IR.R. Landolt-Bornstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,”
6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln, I. (Springer -Verlag, Berlin, Gottingen,
Heidelberg, 1951).

14
Molecule: Ammonia NH 3 No. 14
Symmetry C 3v Symmetry number 6 = 3

Sym. Approximate Selected

species No. type of mode value of Infrared 3 Raman Comments
frequency

cmr 1
cm -1
ai v\ Sym. stretch 3337 A j
3336.2s
\ 3337.2 a
V2 Sym. deform 950 C j
932.5s
\ 968.3a
e VZ Deg. stretch 3444 A J
3443.6s
\ 3443.9a
VA Deg. deform 1627 A /
1626.1s
\ 1627.4a

a
"s” and "a” refer to symmetric and antisymmetric levels [2].

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
cnccs cited there.
[2] IR. W. S. Benedict and E. K. Plyler, Can. J. Phys. 35, 1235 (1957).
[3] IR. J. S. Garing, H. H. Nielsen, and K. N. Rao, J. Mol. Spectrosc. 3, 496 (1959).
[4] IR. W. S. Benedict, E. K. Plyler, and E. D. Tidwell, J. Chem. Phys. 32, 32 (1960).
[5] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

Molecule Ammonia-d 3 ND 3 No. 15

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared 3 Raman Comments
frequency

cm-1 cmr 1

(Gas)
Ol V\ Sym. stretch 2420 C /2420.1s FR (2j/ 4 ).

\ 2420. 6a
V2 Sym. deform 748 B /
745.7s
1
749.4a
e VZ Deg. stretch 2564 A 2564.0
VA Deg. deform 1191 B 1191

a
"s” and "a” refer to symmetric and antisymmetric levels [2].

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
cnccs cited there.
[2] IR. W. S. Benedict and E. K. Plyler, Can. J. Phys. 35, 1235 (1957).
[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

15
Molecule: Nitrogen trifluoride NF 3 No. 16
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm~ l

(Gas) (Liquid)
ai V\ Sym. stretch 1032 B 1032 S 1050
vi Sym. deform 647 B 647 W 667
e V3 Deg. stretch 907 C 907 S 905
Vi Deg. deform 492 B 492 W 515

References
[1] IR. C. R. Bailey, S. C. Carson, and J. W. Thompson, J. Chem. Phys. 5, 274 (1937).
[2] IR. M. K. Wilson and S. R. Polo, J. Chem. Phys. 20, 1716 (1952).
[3] IR.R. E. L. Pace and L. Pierce, J. Chem. Phys. 23, 1248 (1955).
[4] IR. P. N. Schatz and I. W. Levin, J. Chem. Phys. 29, 475 (1958).
[5] Th. P. N. Schatz, J. Chem. Phys. 29, 481 (1958).
[6] IR. I. W. Levin and S. Abramowitz, J. Chem. Phys. 44, 2562 (1966).

Molecule: Phosphine PH 3 No. 17

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Gas) (Liquid)
Vi Sym. stretch 2323 A 2322.9 2306
Vi Sym. deform 992 B 992.1 979
e v3 Deg. stretch 2328 B 2327.7
Vi Deg. deform 1118 A 1118.3 1115

References
[1] IR. R. Robertson and J. J. Fox, Proc. Roy. Soc. (London), Ser. A, 120, 161 (1928).
[2] IR. L. W. Fung and E. F. Barker, Phys. Rev. 45, 238 (1934).
[3] R. M. Yost and T. F. Anderson, J. Chem. Phys. 2, 624 (1934).
[4] IR. H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).
[5] IR. V. M. McConaghie and H. H. Nielsen, J. Chem. Phys. 21, 1836 (1953).
[6] IR. J. M. Hoffman, H. H. Nielsen, and K. N. Rao, Z. Elektrochem. 64, 606 (1960).
[7] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

16
Molecule : Phosphine-da PD 3 No. 18
Symmetry C 3V Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas)
ai Vi Sym. stretch 1694 B 1694
V2 Sym. deform 730 B 730
e v% Deg;, stretch 1687 D CF [2].
VA Deg. deform 806 B 806

References
[1] IR. E. Lee and C. K. Vu, Trans. Faraday Soc. 33, 1366 (1939).
[2] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

Molecule: Phosphorus trifluoride PF 3 No. 19

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l
(Gas) (Liquid)
ai Vi Sym. stretch 892 B 892 S 890 (10)
V2 Sym. deform 487 B 487 M 486 (3)
e Vi Deg. stretch 860 C 860 S 840 (10)
VA Deg. deform 344 B 344 M
References
[1] R. D. M. Yost and T. F. Anderson, J. Chem. Phys. 2, 624 (1934).
[2] IR. H. S. Gutowsky and A. D. Liehr. J. Chem. Phys. 20, 1652 (1952).
[3] IR. M. K. Wilson and S. R. Polo, J. Chem. Phys. 20, 1716 (1952).
[4] Th. A. M. Mirri, F. Scappini, and P. G. Favero, Spectrochim. Acta 21, 965 (1965).
[5] IR. I. W. Levin and S. Ahramowitz, J. Chem. Phys. 44, 2562 (1966).

17
Molecule: Phosphorus trichloride PC1 3 No. 20
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm ~ 1
cm~ l

(Gas) (Liquid)
d\ vi Sym. stretch 504 C 504 510 (10) p
V2 Sym. deform 252 C 252 257 (6) p
e Vz Deg. stretch 482 C 482 480 (3) dp
Vi Deg. deform 198 C 198 190 (10) dp

References
[1] R. K. W. F. Kohlrausch, Der Smekal-Raman Effekt, Erganzungsband, 1931-1937, J. Springer, Berlin, 1938.
[2] IR. P. W. Davais and R. A. Oetjen, J. Mol. Spectrosc. 2, 253 (1958).
[3] IR. V. Lorenzelli, C. R. 252, 3219 (1961).
[4] Th. A. M. Mirri, F. Scappini, and P. G. Favero, Spectrochim. Acta 21, 965 (1965).

Molecule Arsine AsH 3 No. 21

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ 1

(Gas)
ai V\ Sym. stretch 2116 A 2116.1
V2 Sym. deform 906 B 906.0
e v3 Deg. stretch 2123 B 2123.0
V4 Deg. deform 1003 B 1003

References
[1] IR. R. Robertson and J. J. Fox, Proc. Roy. Soc. (London), Ser. A, 120, 161 (1928).
[2] IR. E. Lee and C. K. Wu, Trans. Faraday Soc. 35, 1366 (1939).
[3] IR. V. M. McConaghie and H. H. Nielsen, Phys. Rev. 75, 633 (1949).
[4] IR. H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).
[5] IR. H. H. Nielsen, J. Chem. Phys. 20, 1955 (1952).
[6] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

18
Molecule: Arsine-d 3 AsD 3 No. 22
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm ~ 1

(Gas)
ai vi Sym. stretch 1523 B 1523.1
V2 Sym. deform 660 C 660.0
e vz Deg. stretch 1529 C 1529.3
Vi Deg. deform 714 C 714

References
[1] IR. E. Lee and C. K. ¥u, Trans. Faraday Soc. 35, 1366 (1939).
[2] IR. V. M. McConaghie and H. H. Nielsen, Phys. Rev. 75, 633 (1949).
[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

Molecule: Stibine SbH 3 No. 23

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l
(Gas)
ai v\ Svm. stretch 1891 B 1890.9
V2 Sym. deform 782 C 781.5
e vz Deg. stretch 1894 C 1894.2
Vi Deg. deform 831 C 830.9

References
[1] IR. H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).
[2] IR. W. H. Haynie and H. H. Nielsen, J. Chem. Phys. 21, 1839 (1953).
[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

19
Molecule: Stibine-d 3 SbD 3 No. 24
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

(Gas)
Ox V\ Sym. stretch 1359 B 1358.8
V2 Sym. deform 561 C 561.1
e vz Deg. stretch 1362 C 1362.0
Vi Deg. deform 593 C 592.5

References
[1] IR. W. H. Haynie and H. H. Nielsen, J. Chem. Phys. 21, 1839 (1953).
[2] Th. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).
J. L.

Molecule: Silane SiH 4 No. 25

Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm~ l
(Gas) (Gas)
Oi v\ Sym. stretch 2187 B ia 2187.0 S
e V2 Deg. deform 975 C ia, a
974.6 978 W
h vz Deg. stretch 2191 A 2190.6
Vi Deg. deform 914 B 914.2

a Observed in the infrared through Coriolis interaction with v\.

References
[1] R. F. B. Stitt and D. M. Yost, J. Chem. Phys. 4, 82 (1936).
[2] IR. C. H. Tindal, J. W. Straley, and H. H. Nielsen, Phys. Rev. 62, 151 (1942).
[3] IR.R G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
cnees cited there.
[4] IR. D. F. Ball and D. C. McKean, Spectrochim. Acta 18, 1019; 1029 (1962).
[5] IR. I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).

20
Molecule: Silane-d 2 SiH 2 D 2 No. 26
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas)
Cl v\ SiHo s-stretch 2189 C 2189 S
V2 SiD 2 s-stretch 1587 C 1587 S
Vi SiHo scis 944 B 944 W
Vi SiDo scis 683 B 682.5 M
0-2 V5 SiHo twist 844 E ia CF [1].
bi V6 SiH 2 a-stretch 2183 C 2183 S
V7 SiHo rock 743 B 743 S
b2 vs SiDo a-stretch 1601 C 1601 S
V9 SiH 2 wag 862 B 862 M
Reference
[1] IR.Th. J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956).

Molecule: Silane-d 3 SiHD 3 No. 27

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm-1
(Gas)
0.1 Vi SiH stretch 2182 C 2182 M
V2 SiD 3 s-stretch 1573 C 1573 S
Vs SiD 3 s -deform 683 C 683 S SF („ 6 ) [1].
e Vi SiD 3 d-stretch 1598 C 1598 S
vs SiH bend 851 B 851 S
ve SiD 3 d-deform 683 C 683 S SF (v z) [1].

References
[1] IR. J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956).
[2] IR. I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).

21
Molecule: Silane-d 4 SiD 4 No. 28
Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas)
ai V\ Sym. stretch 1558 E CF [41.

e V2 Deff. deform 700 E CF [4].

ft V3 Deg. stretch 1597 B 1597 S

V4 Deg. deform 681 C 681 S

References
[1] IR. J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956).
[2] IR. D. F. Ball and D. C. McKean, Spectrochim. Acta 18, 1019; 1029 (1962).
[3] IR. I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).
[4] Th. T. Shimanouchi, I. Nakagawa, J. Hiraishi, and M. Ishii, J. Mol. Spectrosc. 19, 78 (1966).

Molecule Silicon tetrafluoride SiF 4 No. 29

Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Liquid)
ai V\ Sym. stretch 800 C ia 800 S
e V2 Deg. deform 268 C ia 268 W
h vz Deg. stretch 1032 B 1031.8 S 1010 W
V\ Deg. deform 389 B 389.35 S 390 W
References
[1] IR.R. E. A. Jones, J. S. Kirby-Smith, P. J. H. Woltz, and A. H. Nielsen, J. Chem. Phys. 19, 242 (1951).
[2] IR. J. Heicklen and V. Knight, Spectrochim. Acta 20, 295 (1964).
[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 1089 (1964).
[4] IR.Th. I. W. Levin and S. Abramowitz, J. Chem. Phys. 44, 2562 (1966).
[5] IR.Th. I. W. Levin and S. Abramowitz, J. Res. Nat. Bur. Stand. (U.S.), 72A (Phys. and Chem.), No. 3, 247-249 (1968).

22
Molecule: Silicon tetrachloride SiCl 4 No. 30
Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm _1
(Gas) (Liquid)
ai V\ Sym. stretch 424 C ia 424 (5) p
e V2 Deg. deform 150 C ia 150 (4)
ft v% Deg. stretch 621 C 621 VS 610 (2b)
Vi Deg. deform 221 C 221 (4)

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).
[3] IR.R. A. L. Smith, J. Chem. Phys. 21, 1997 (1953).
[4] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 49 9 (1957).
[5] Th. M. Radhakrishnman, Z. Phys. Chem. (Frankfurt am Main) 41, 197 (1964).

Molecule: Silicon tetrabromide SiBr 4 No. 31

Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Liquid)
ai Vi Sym. stretch 249 C ia 249 (4) p
e V2 Deg. deform 90 C ia 90 (3)
fz Vi Deg. stretch 487 C 487 (1)
Vi Deg. deform 137 C 137 (3)

References
[1] R. B.Trumpy, Z. Phys. 68, 675 (1931).
[2] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (\an Nostrand, New Lork, 1945).
13] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).
[4] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).
[5] Th. M. Radhakrishnan, Z. Phys. Chem. (Frankfurt am Main) 35, 247 (1962).

23
Molecule: Silicon tetraiodide Sil 4 No. 32
Symmetry T d Symmetry number 6 = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Liquid)
ai vi Sym. stretch 168 C ia 168 S, p
e V2 Deg. deform 63 C ia 63 M, dp
ft V2 Deg. stretch 405 C 405 W, dp
Vi Deg. deform 94 C 94 S, dp

Reference
[1] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).
[2] R. M. L. Delwaulle and F. Francois, J. Phys. Radium 15, 206 (1954).

Molecule: Germane GeH 4 No. 33

Symmetry T d Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas) (Gas)
Oi V\ Sym. stretch 2106 B ia 2106 S,
e V2 Deg. deform 931 D ia, a 930.9 920 Wp
h V2 Deg. stretch 2114 B 2113.6 2106 W
(liquid)
Vi Deg. deform 819 B 819.3 816 W
(liquid)

a Observed in the infrared through Coriolis interaction with v\.

References
[1] IR. J. W. H. Tindal, and H. H. Nielsen, Phys. Rev. 62, 161 (1942).
Straley, C.
[2] R. K. Schafer and M. Gonzalez Barredo, Z. Phys. Chem. (Leipzig) 193, 334 (1944.)
J.
[3] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[4] IR.R. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).
[5] IR. A. A. Chalmers and D. C. McKean, Spectrochim. Acta 21, 1941 (1965).

24
Molecule : Germane-di GeHaD No. 34
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ 1

(Gas) (Gas)
ai Vl GeH 3 s-stretch 2106 C 2106
V2 GeD stretch 1520 B 1520.4 M
Vz GeH 3 s -deform 820 C 820 S
e V4 GeH 3 d-stretch 2112 B 2112 S
Vz GeH 3 d -deform 901 C 901 W
Vz GeH 3 rock 706 C 706 S

References
[1] IR. L. P. Lindeman and M. K. Wilson, J. Chem. Phys. 22, 1723 (1954).
[2] IR.R. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).

Molecule: Germane-d 2 GeH D

2 2 No. 35
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1
(Gas)
ai Vi GeH s-stretch
2 2112 C 2112
V2 GeD s-stretch
2 1512 C 1512
vz GeH scis
2 881 B 881
V\ GeD scis
2 620 C 620
a2 Vz GeH twist
2 807 E 807
bi Vz GeH a-stretch
2 2112 C 2112
V7 GeH rock
2 657 C 657
b2 vz GeD a-stretch
2 1522 C 1522
V9 GeH wag
2 770 C 770

Reference
[1] IR. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurtam Main) 9, 29 (1956).

25
Molecule: Germane-d 3 GeHD 3 No. 36
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm-1
(Gas) (Gas)
at Vi GeH stretch 2112 B 2112.4
l>2 GeD s-stretch
3 1504 B 1504
V3 GeD s-deform
3 595 C 595
e Vi GeD d-stretch
3 1522 C 1522
Vh GeH bend 792 B 792.3
ve GeD d-deform
3 625 C 625

References
[1] IR. L. P. Lindeman and M. K. Wilson, J. Chem. Phys. 22, 1723 (1954).
[2] IR.R. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).

Molecule: Germane-cU GeD 4 No. 37

Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Gas)
ai Vi Sym. stretch 1504 C ia 1504
e V2 Deg. deform 665 D ia,665a
W
ft vz Deg. stretch 1522 B 1522.2 S
Vi Deg. deform 596 C 596 S

“ Observed in the infrared through Coriolis interaction with v\.

Reference
[1] IR.R. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).

26
Molecule: Germanium tetrachloride GeCl 4 No. 38
Symmetry T d Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm-1
(Liquid)
at V\ Sym. stretch 396 C 396 (10)
e V2 Deg. deform 134 C 134 (6)
ft Vz Deg.
O stretch 453 C 453 (1)
Vi © deform
Deg. 172 C 172 (6)

References
[1] R. R. R. Haun and W. D. Harkins, J. Amer. Chem. Soc. 54, 3917 (1932).
[2] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

Molecule: Germanium tetrabromide GeBr 4 No. 39

Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Liquid)
at Vl Sym. stretch 235 C 235
e V2 Deg. deform 79 C 79
f% vz Deg. stretch 327 C 327
Vi Deg. deform 112 C 112

Reference
[1] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

27
Molecule: Tin tetrachloride SnCl 4 No. 40
Symmetry T (i
Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

(Liquid)
«i V\ Sym. stretch 366 C ia 366 (10)
e V2 Deg. deform 104 C ia 104 (5)
vz Deg. stretch 403 C 403 (6)
Vi Deg. deform 134 C 134 (6)

References
[1] R. R. R. Haun and W. D. Harkins, J. Amer. Chem. Soc. 54, 3917 (1932).
[2] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

Molecule: Tin tetrabromide SnBr 4 No. 41

Symmetry Tj Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cmr 1
(Liquid)
ai V\ Sym. stretch 220 C ia 220 (4)
e Vi Deg. deform 64 C ia 64 (2)
h Vz Deg. stretch 279 C 279 (3)
Vi Deg. deform 88 C 88 (4)

References
[1] R. B. Trumpy, Z. Phys. 68, 675 (1931).
[2] R. R. R. Haun and W. D. Harkins, J. Amer. Chem. Soc. 54, 3917 (1932).
[3] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240. 4Q9 (1957).

28
Molecule : Silyl fluoride SiH F 3 No. 42
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -i cm ~ 1

(Gas)
0,1 Vl SiH 3 s-stretch 2206 D 2206 OY (v 4 ).
V2 SiH 3 s-deform 990 C 990 S
vz SiF stretch 872 B 872 M
e Vi SiH 3 d-stretch 2196 C 2196 M
Vh SiH 3 d-deform 956 C a
956 M
V6 SiH 3 rock 728 B 728. 1 M

a The band center was reestimated by Duncan on the basis of the data of Newman et al. [3].

References
[1] IR. F. A. Andersen and B. Bak, Acta Chem. Scand. 8, 738 (1954).
[2] IR. C. Newman, J. K. O’Loane, S. R. Polo, and M. K. Wilson, J. Chem. Phys. 25, 855 (1956).
[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).

Molecule: Silyl chloride SiH 3 Cl No. 43

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas)
Oi Vi SiH 3 s-stretch 2201 D 2201 OY (v 4 ).
V2 SiH 3 s-deform 949 D 949 OY (vs).
Vz SiCl stretch 551 C 551 S
e V\ SiH 3 d-stretch 2195 B 2195 S
V5 SiH 3 d-deform 954 B 954.4 S
V6 SiH 3 rock 664 B 664.0 M
References
[1] IR. A. Monfils, J. Chem. Phys. 19, 138 (1951).
[2] IR. A. Monfils, C. R. 236, 795 (1953).
[3] IR. C. Newman, J. K. O’Loane, S. R. Polo, and M. K. Wilson, J. Chem. Phys. 23, 855 (1956).
[4] Th. J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).

29
 Molecule: Silyl bromide SiH 3 Br No. 44
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas)
«1 V\ SiH 3 s-stretch 2200 D 2200 OV (. 4 ).
V<1 SiH 3 s-deform. 930 C 930 S
V3 SiBr stretch 430 C 430 M
e V\ SiH 3 d-stretch 2196 C 2196 S
Vb SiH 3 d-deform 950 B 950.4 S
V6 SiH 3 rock 633 B 632.6 S

References
[1] IR. D. W. Mayo, H. E. Opitz, and J. S. Peake, J. Chem. Phys. 23, 1344 (1955).
[2] IR. C. Newman, J. K. O’Loane, S. R. Polo, and M. K. Wilson, J. Chem. Phys. 25, 855 (1956).
[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).

Molecule: Bromotrichlorosilane SiBrCl 3 No. 45

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Liquid)
ai V\ SiCl 3 s-stretch 545 C 545 W, p
l>2 SiBr stretch 368 C 368 S, p
Vz SiCl 3 s-deform 191 C 191 M,p
e V\ SiCl 3 d-stretch 610 C 610 M, dp
SiCl 3 rock 205 C 205 M, dp
V6 SiCl 3 d-deform 135 C 135 M, dp

References
[1] R. M. L. Delwaulle, M. B. Buisset, and M. Delhaye, J. Amer. Chem. Soc. 74, 5768 (1952).
[2] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).
[3] Th. Y. Kakiuchi, Bull. Chem. Soc. Japan 26, 260 (1953).

30
Molecule: Trichloroiodosilane SiCl 3 I No. 46
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm ~ 1

(Liquid)
ai Vi SiCl 3 s-stretch 519 C 519 W, p
V2 Sil stretch 333 C 333 S.p
Vz SiCl 3 s-deform 169 C 169 M, p
e Vi SiCl 3 d-stretch 600 C 600 W, dp
Vz SiCl 3 rock 197 C 197 W. dp
V6 SiCl 3 d-deform 123 C 123 Mi dp

References
See No. 45.

Molecule: Tribromochlorosilane SiBr 3 Cl No. 47

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cmr 1
(Liquid)
ai V\ SiCl stretch 579 C 579 W, p
SiBr 3 s-stretch 288 C 288 S,p"
V2
SiBr 3 s-deform 159 C 159 M, p
e SiBr 3 d-stretch 498 C 498 M. dp
^5 SiBr 3 d-deform . 173 C 173 W, dp
V6 SiCl bend 101 C 101 M, dp

References
See No. 45.

31
Molecule: Chlorotriiodosilane SiCll 3 No. 48
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l
(Liquid)
ai V\ SiCl stretch 557 C 557 W, p
Vz Sil 3 s-stretch 220 C 220 S,p
Vz Sil 3 s-deform 114 C 114 S*p
e Vi Sil 3 d-stretch 411 C 411 W, dp
Vs Sil 3 d-deform 134 C 134 W, dp
V6 SiCl bend 73 C 73 S, dp"

References
See No. 45.

Molecule: Dibromodichlorosilane SiBr 2 Cl 2 No. 49

Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Liquid)
ai V\ SiCl 2 s-stretch 563 C 563 M, p
V2 SiBr 2 s-stretch 326 C 326 S, p
v% SiCl 2 scis 182 C 182 S’ p
Vi SiBr 2 scis 111 C 111 M,"p
a2 vs SiCl 2 twist 122 C 122 M, p
bi Vq SiCl 2 a-stretch 605 C 605 W, dp"
V7 SiCl 2 rock 191 E 191 VW
b2 Vs SiBr 2 a-stretch 508 C 508 W, dp
V9 SiBr 2 rock 174 C 174 W, dp

References
See No. 45.

32
Molecules Sulfur hexafluoride SF 6 No. 50
Symmetry Oh Symmetry number d = 24

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l

(Gas) (Gas)
dig Vi Sym. stretch 774 B ia 773.5 VS
eg V2 Deg. stretch 642 B ia 641.7 W
flu vz Deg. stretch 948 C 947.5 ia
V4 Deg. deform 616 C 615.5 ia
f2g V5 Deg. deform 525 C ia 525 W
f'2u V6 Deg. deform 347 E ia ia OC (2v e ) [3].

References
[1] IR. S. Abramowitz and I. W. Levin, J. Chem. Phvs. 44, 3353 (1966).
[2] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.
[3] R. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).

Molecule: Selenium hexafluoride SeF 6 No. 51

Symmetry Oh Symmetry number d = 24

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1
(Gas) (Gas)
dig Vi Sym. stretch 707 B ia 706.9 VS
e0 V2 Deg. stretch 659 B ia 658.7 W
flu vz Deg. stretch 780 C 780 ia
Vl Deg. deform 437 C 437 ia
fzg vz Deg. deform 405 C ia 405 W
flu vz Deg. deform 264 E ia ia OC (2v 6 ) [3].

References
[1] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.
[2] IR. S.Abramowitz and I. W. Levin, Inorg. Chem. 6, 538 (1967).
[3] R. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).

33
Molecule: Molybdenum hexafluoride MoF 6 No. 52
Symmetry Oh Symmetry number d = 24

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm ~ 1
(Gas) (Gas)
dig V\ Sym. stretch 742 B ia 741.5 VS, p
eg V2 Deg. stretch 652 B ia 651.6 W, dp
flu vz Deg. stretch 741 C 741 VS ia
V\ Deg. deform 264 C 264 S ia
fig Vh Deg. deform 318 C ia 318 W, dp
flu V6 Deg. deform 116 E ia ia OC (2i/ 6 ) [3].

References
[1] IR.R. H. H. Claassen, H. Selig, and J. G. Malm, J. Chem. Phys. 36, 2888 (1962).
[2] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.
[3] R. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).

Molecule: Tungsten hexafluoride WF 6 No. 53

Symmetry Oh Symmetry number d = 24

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas) (Gas)
dig Vi Sym. stretch 771 B ia 771.0 VS, p
eg V2 Deg. stretch 677 B ia 677.2 W, dp
flu vz Deg. stretch 712 C 712 VS ia
V\ Deg. deform 258 C 258 S ia
fig Vh Deg. deform 320 C ia 320 W, dp
fin V6 Deg. deform 127 E ia ia OC (2ve) [3].

References
[1] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.
[2] IR. S.Abramowitz and I. W. Levin, Inorg. Chem. 6, 538 (1967).
[3] R. H. H. Claassen and H. Selig, Israel J. Chem. 7, 499 (1969).

34
Molecule: Uranium hexafluoride UF 6 No. 54
Symmetry Oh Symmetry number d = 24

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm” 1
cmr 1

(Gas) (Gas)
Cl\g V\ Sym. stretch 667 B ia 667.1 VS
eg Vi Deg. stretch 533 B ia 532.5 W
flu V% Deg. stretch 626 C 626 ia
V\ Deg. deform 186 C 186.2 ia
fto Vb Deg. deform 202 C ia 202 W
flu V6 Deg. deform 142 E ia ia OC (2v e ) [3],

References
[1] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.
[2] IR. B. Frice and H. H. Claassen, J. Chem. Phys. 46, 4603 (1967).
[3] R. H. H. Claassen, G. L. Goodman, J. H. Halloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).

35
Molecule : Diborane BH
10
2 6 No. 55
Symmetry D 2h Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm-1
(Gas) (Gas)
dg Vi BH s-stretch
2 2537 C ia 2537 YS
Vi Ring stretch 2110 C ia 2110 S
V3 BH 2 scis 1186 C ia 1186 M
VI Ring deform 816 C ia 816 S
Qu Vh BH 2 twist 833 C ia, ia
a
833 1 . YW
big V6 Ring stretch 1768 C ia 1768 W
Vi BH 2 wag 850 E ia OC (vi + J'io).

b\ u V8 BH 2 a-stretch 2625 C 2625 VS ia

Vq BH 2 rock 955 E ia CF [9].
Vio Ring puckering 368 C 368 S ia
b^g Vn BH 2 a-stretch 2640 E ia 2640 W, b
Vn BH 2 rock 930 E ia OC frio vn) [61.
biu Viz Ring stretch 1920 E / 1882 M 1 ia FR (vq + j^).
1(1992 W) /
Vli BU 2 wag 977 C 977 S ia
V15 BH 2 twist 1012 E ia CF. b
bzu Vl6 BH 2 s-stretch 2528 C 2528 YS ia
vn Ring deform 1606 C 1606 YS ia
V18 BH 2 scis 1181 C 1181 YS ia

a Observed very weakly and also confirmed by combination bands.

b Estimated from vu of nB 2 H 6 .

References
[1] R. T. F. Anderson and A. B. Burg. J. Chem. Phys. 6, 586 (1938).
[2] IR.R. F. Stitt, J. Chem. Phys. 9, 780 (1941).
[3] Th. R. P. Bell and H. C. Longuet-Higgins, Proc. Roy. Soc. (London), Ser. A, 183, 357 (1945).
[4] IR. W. C. Price, J. Chem. Phys. 16, 894 (1948).
[5] IR.R. A. N. Webb, J. T. Neu, and K. S. Pitzer, J. Chem. Phys. 17, 1007 (1949).
[6] IR.R. R. C. Lord and E. N.elsen, J. Chem. Phys. 19, 1 (1951).
[7] IR. W. J. Lehman, J. F. Ditter, and J. Shapiro, J. Chem. Phys. 29, 1248 (1958).
[8] R. R. C. Taylor and A. R. Emergy, Spectrochim. Acta 10, 419 (1958).
[9] IR. J. T. Kaufman, W. S. Koski, and R. Anacreon, J. Mol. Spectrosc. 11, 1 (1963).
[10] Th. T. Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).
[11] IR. W. L. Smith and I. M. Mills, J. Chem. Phys. 41, 1479 (1964).

36
Molecule: Diborane nB 2 H 6 No. 56
Symmetry D 2h Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Liquid)
ag Vl BH s-stretch
2 2524 C ia 2524 (10) p
V2 Ring stretch 2104 C ia 2104 (10) p
V3 BH 2 scis 1180 C ia 1180 (7)
V\ Ring deform 794 C ia 794 (10) p
V5 BH 2 twist 833 C ia, ia
a
833 .

VW
big V6 Ring stretch 1768 E ia / 1788 (1) dp 1FR (n + Vg).

\1747 (1) dp 1
BHo wag 850 E ia OC (v 7 + Vio).
Vs BH 2 a-stretch 2612 C 2612 VS ia
V9 BH 2 rock 950 E ia fOC (vs + Vg).
\OC lyg + no).
VlO Ring puckering 368 C 368 S ia
b‘2g Vll BH 2 a-stretch 2591 C ia 2591 (9) dp
BH 2 rock 915 E ia OC (no + ^ 12 ) •

btu Vis Ring stretch 1915 E / 1887 M 1 ia

\ (1999 W) /
VIA BH 2 wag 973 C 973 S ia
bzg V15 BH 2 twist 1012 C ia 1012 (5) dp
bz u via BH 2 s-stretch 2525 C 2525 VS ia
vn Ring deform 1602 C 1602 VS ia
vis BH 2 scis 1177 C 1177 VS ia

a
Observed very weakly and also confirmed by combination bands.

References
See No. 55.

37
Molecule Diborane-d 6 BD
10
2 6 No. 57
Symmetry l) 2 h Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

(Gas) (Liquid)
Og vi J3JD 2 s-stretch 1860 E ia /1880 VS, p 1FR (2, 3 ).
\1833 S, p /
V2 Ring stretch 1511 C ia 1511 VS, p
v% BD 2 scis 929 C ia 929 p
Vi Ring deform 726 C ia 726 VS, p
Ou Vh BD 2 twist 592 D a
592 VW ia

big V(j Ring stretch 1273 C ia 1273 (2) dp

Vi BD 2 wag 870 E ia OC (, 5 + , 7 ).

b\u V8 BD 2 a-stretch 1999 C 1999 YS ia

BD 2 rock 705 E ia OC (,9 + , 10 ).
Vio Ring puckering 262 C 262 M ia
l>2 g vn BD 2 a-stretch 1980 E ia / 1975 (9) dp
1(2000 (5))dp
BE), rock 740 E ia OC (,10 ^ 12 ).
VlZ Ring stretch 1465 E /1491 M \
ia FR (, 5 + v 7 j.
\1459 MS j
vn BD 2 wag 728 C 728 S ia
bzg vn BD 2 twist 730 C ia 730 (4) dp
bzu vn BD 2 s-stretch 1845 C / 1857 VS 1
ia FR (,3 + ,is).
\(1799 S) /
vn Ring deform 1205 C 1205 VS ia
Vl8 BD 2 scis 881 C 881 VS ia

a
Observed very weakly and also confirmed by combination bands.

References
fl] IR. A. N. Webb, J. T. Neu, and K. S. Pitzer, J. Chem. Phys. 17, 1007 (1949).
[2] IR.R. R. C. Lord and E. Nielsen, J. Chem. Phys. 19, 1 (1951).
[3] R. R. C. Taylor and A. R. Emergy, Spectrochim. Acta 10, 419 (1958).
[4] Th. T. Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).

38
Molecule: Carbon dioxide C 16 C>2
12
No. 58
Symmetry D^h Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Gas)
+ V\ Sym. stretch 1333 C ia f 1388. 15 (2x2).
*o JFR
\ 1285. 40
Tu V2 Bend 667 A 667.38 S ia
<T U
+ VZ Antisym. stretch 2349 A 2349.16 VS ia

References
[1] IR. E. Plyler, L. R. Blaine, and E. D. Tidwell, J. Res. NBS 55, 183 (1955).
K.
[2] IR. C. P. Courtoy, Can. J. Phys. 35, 608 (1957).
[3] R. B. P. Stoicheff, Can. J. Phys. 36, 218 (1958).
[4] IR. C. P. Courtoy, Ann. Sci. Soc. Bruxelles (1) 73, 5 (1959).
[5] Th. G. A. Amat and M. Pimbert, J. Mol. Spectrose. 16, 278 (1965).
[6] IR. H. R. Gordon and T. K. McCubbin, Jr., J. Mol. Spectrose. 18, 73 (1965); 19, 137 (1966).
[7] IR. A. Chedin and Z. Cibla, Cah. Phys. 21, 129 (1967).

Molecule: Carbon dioxide 13

C 16 02 No. 59
Symmetry D^h Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Gas) (Gas)
<^+ Vi Sym. stretch 1334 C ia (1369.90 1 FR (2, 2 ).
\ 1266. 03 /
7r u V2 Bend 649 A 648.91 S ia
(J u
+ vz Antisym. stretch 2283 A 2283.48 VS ia

References
[1] R. B. P. Stoicheff, Can. J. Phys. 35, 608 (1957).
[2] IR. C. P. Courtoy, A nn Sci. Soc. Bruxelles (1), 73, 5 (1959).
.

[3] Th. G. Amat and M. Pimbert, J. Mol. Spectrose. 16, 278 (1965).
[4] Th. I. Suzuki, J. Mol. Spectrose. 25, 479 (1968).

39
Molecule: Carbon disulfide C 32 S
12
2 No. 60
Symmetry D xh Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l

(Gas) (Gas)
*g+ Vi Sym. stretch 658 A ia 657.98
7T u V2 Bend 397 B 396.8 ia
<J U
+ vz Antisym. stretch 1535 B 1535.35 ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. B. P. Stoicheff, Can. J. Phys. 36, 218 (1958).
[3] IR. D. Ager, E. K. Plyler, and E. D. Tidwell, J. Res. Nat. Bur. Stand. (U.S.), 66A (Phys. and Chem.) No. 3, 259-264
(1962).

Molecule: Carbonyl sulfide 12

C 16 0 32 S No. 61
Symmetry C wV Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ 1
cm -1
(Gas) (Liquid)
<T
+ Vi CO stretch 2062 A 2062.22 2050 W
TT V2 Bend 520 A 520.41 521 W dp
cr
+ Vz CS stretch 859 B 858.95 858 Mp
References
[1] R. Landolt-Bornstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,”
6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer- Yerlag, Berlin, Gottingen, Heidel-
berg, 1951).
[2] IR. A. G. Maki, E. K. Plyler, and E. D. Tidwell, J. Res. Nat. Bur. Stand. (U.S.), 66A, (Phys. and Chem.) No. 2, 163-167
(1962).

40
Molecule: Hydrogen cyanide HCN No. 62
Symmetry C MV Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas) (Liquid)
a+ V\ CH stretch 3311 A 3311.47 S 3313 W
7T Vi Bend 712 A 711.98 VS 712 W
<j
+ V3 CN stretch 2097 A 2096.85 W 2089 S

References
[1] R. Landolt-Bomstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik.”
6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer -Verlag, Berlin, Gottingen, Heidel-
berg, 1951).
[2] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Chem. Phys. 25, 302 (1956).
[3] IR. A. G. Maki and L. R. Blaine, j. Mol. Spectrosc. 12, 45 (1964).

Molecule: Deuterium cyanide DCN No. 63

Symmetry C MV Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm -1
(Gas) (Liquid)
o-+ Vi CD stretch 2630 A 2630.30 S 2630
7 V2 Bend 569 A 569.04 VS 569
<r
+ V3 CN stretch 1925 A 1925.26 W 1906

References
[1] R. Landolt-Bomstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,”
6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer -Verlag, Berlin, Gottingen, Heidel-
berg, 1951).
[2] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Chem. Phys. 25, 302 (1956).
[3] IR. A. G. Maki, E. K. Plyler, and R. Thibault, J. Opt. Soc. Amer. 54, 869 (1964).

41
 T

Molecule: Cyanogen chloride 35

C1CN No. 64
Symmetry C^v Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm ~ 1
crn~ l
(Gas) (Liquid)
<T
+ Vi CN stretch 2216 A 2215.6 VS 2206 (10)
7 V2 Bend 378 A 380 S 394 (3) RP [2].
(J
+ vz CC1 stretch 744 C 782.6 S 730 (5) FR [2].
/ (2
1
714.0 S j

References
[1] IR.R. W. 0. Freitag and E. R. Nixon, J. Chera. Phys. 24, 109 (1956), and references cited there.
[2] IR. W. J. Lafferty,D. R. Lide, and R. A. Toth, J. Chem. Phys. 43, 2063 (1965).

Molecule: Cyanogen chloride 37

C1CN No. 65
Symmetry C^v Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Gas) (Liquid)
cr+ Vi CN stretch 2215 A 2215.3 VS 2206 (10)
7T V2 Bend 378 A 380 S 394 (3) RP [2].
a+ vz CC1 stretch 736 C 730 (5) FR (2 v 2 ) [2].

References
See No. 64.

42
Molecule: Cyanogen bromide BrCN
79
No. 66
Symmetry C MV Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Liquid)
<7
+ V\ CN stretch 2198 A 2198.3 2191
7T V2 Bend 342 A 341.5 357 RP [2].
(T+ Vz CBr stretch 575 C 575 568

References
[1] IR.R. W. 0. Freitag and E. R. Nixon, J. Chem. Phys. 24, 109 (1956), and references cited there.
[2] IR. A. G. Maki and C. T. Gott, J. Chem. Phys. 36, 2282 (1962).
[3] IR. A. G. Maki, J. Chem. Phys. 38, 1261 (1963).

Molecule: Cyanogen bromide 81

BrCN No. 67
Symmetry C MV Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l

(Gas) (Liquid)
<r
+ V\ CN stretch 2198 A 2198.3 2191
TT V2 Bend 342 A 341.5 357 RP [2].
<7
+ vz CBr stretch 575 C 575 568

References
See No. 66.

43
Molecule: Formaldehyde H CO
2 No. 68
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas) (Gas)
ai Vl CH 2s-stretch 2783 A 2782.5 S 2781.6 S
V2 CO stretch 1746 A 1746.1 VS 1742.3 W
vz CH 2 scis 1500 A 1500.1 S 1499.7 M
b\ Vi CH 2 a-stretch 2843 A 2843.1 VS 2866 W
vz CH 2 rock 1249 A 1249.1 S
b2 V6 CH 2 wag 1167 A 1167.3 S

References
[1] R. D. W. Davidson, B. P. Stoicheff, and H. J. Bernstein, J. Chem. Phys. 22, 289 (1954).
[2] IR. H. H. Blau, Jr. and H. H. Nielsen, J. Mol. Spectrosc. 1, 124 (1957).
[3] IR. K. B. Harvey and J. F. Ogilvie, Can. J. Chem. 40, 85 (1962).
[4] IR.Th. T. Nakagawa, H. Kashiwagi, H. Kurihara, and Y. Morino, J. Mol. Spectrosc., 31, 436 (1969).

Molecule: Formaldehyde-di HDCO No. 69

Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Gas)
a' v\ CH stretch 2844 D 2844.1 S 2846.2 S FR ( vz + vz).
V2 CD stretch 2121 D 2120.7 S 2120.3 S FR (2j/ 6 , 2vz).
vz CO stretch 1723 A 1723.4 VS 1723.2 VS
Vi CHD scis 1400 B 1400.0 S 1397.4 M
vz CHD rock 1041 D 1041 S
a" V& CHD wag 1074 C 1074 S

Reference
[1] IR.R. D. W. Davidson, B. P. Stoicheff, and H. J. Bernstein, J. Chem. Phys. 22, 289 (1954).

44
Molecule: Formaldehyde-d 2 D CO
2 No. 70
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ 1

(Gas)
Oi V\ CD 2s-stretch 2056 D 2056.4 S FR (2, 3 ).
V2 CO stretch 1700 B 1700 VS
vz CD 2 scis 1106 C 1106.0 S
[1]
bt VA CD 2 a-stretch 2160 C 2160.3 VS
Vz CD 2 rock 990 C 990.2 S
b2 V6 CD 2 wag 938 E 938 S

Reference
IR. E. S. Ebers and H. H. Nielsen, J. Chem. Phys. 6, 311 (1938).

Molecule: Methane CH 4 No. 71

Symmetry T (i
Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm-1
(Gas) (Gas)
ai Vi Sym. stretch 2917 A ia 2917.0
e V2 Deg. deform 1534 A ia, a 1533 1533.6
ft V3 Deg. stretch 3019 A 3018.9 3019.5
VA Deg. deform 1306 C 1306.2

a
Observed in the infrared through Coriolis interaction with [5].

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR. H. C. Allen, Jr., and E. K. Plyler, J. Chem. Phys. 26, 972 (1957).
[3] R. M. A. Thomas and H. L. Welsh, Can. J. Phys. 38, 1291 (1960).
[4] R. J. Herranz and B. P. Stoicheff, J. Mol. Spectrosc. 10, 448 (1963).
[5] IR. J. Herranz, J. Morcillo, and A. Gomez, J. Mol. Spectrosc. 19, 266 (1966).

45
 Molecule: Methane-di CH D 3 No. 72
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Gas)
ai v\ CH 3 s-stretch 2945 E / 2973 M \ FR (2. 5 ).
\2914 M }
V2 CD stretch 2200 A 2200.0 M
vz CH 3 s-deform 1300 C 1300 M 1306
e Vi CH 3 d-stretch 3017 B 3016.9 S
vs CH 3 d-deform 1471 C 1471 W
V6 CH 3 rock 1155 C 1155 M 1156

References
[1] IR.R. G. Herzberg, Infrared, and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
cnees cited there*
[2] IR. J. K. Wilmhurst and H. J. Bernstein, Can. J. Chem. 35, 226 (1957).
[3] IR. H. C. Allen, and E. K. Plyler, J. Res. NBS 63, 145 (1959).
[4] IR. L. H. Jones, J. Mol. Spectrosc. 4, 86 (1960).

Molecule: Methane-d 2 CH D 2 2 No. 73

Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm ~ 1

(Gas) (Gas)
ai Vi CH 2 s-stretch 2974 C 2976 M 2974
V2 CD 2 s-stretch 2202 C 2202 W
V3 CH 2 scis 1436 C 1436 W
V4 CD 2 scis 1033 C 1033 S 1034
a2 vs CH 2 twist 1333 C ia, a
1329 W 1333
hi ve CH 2 a-stretch 3013 C 3013 S
.7 CH 2 rock 1090 C 1090 S 1090
b* Vs CD 2 a-stretch 2234 C 2234 M
V9 CH 2 wag 1234 C 1234 M
a
Observed in the infrared through Coriolis interaction with .9 .

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 4945), and refer-
ences cited there*
[2] IR. J. K. Wilmshurst and H. J. Bernstein, Can. J. Chem. 35, 226 (1957).

46
Molecule: Methane-d 3 CHD 3 No. 74
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cmr 1

(Gas) (Gas)
ai V\ CH stretch 2993 C 2993 M
V2 CD 3 s-stretch 2142 C 2142 M 2141
vz CD 3 s-deform 1003 C 1003 M
e Vl CDs d-stretch 2263 C 2263 M 2269
Vz CD 3 rock 1291 C 1291 M 1299
V6 CD 3 d-deform 1036 C 1036 S 1046

References
See No. 73.

Molecule: Methane-d 4 CD 4 No. 75

Symmetry Tj Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

(Gas) (Gas)
ai v\ Sym. stretch 2109 B ia 2108.9
e V2 Deg. deform 1092 B ia, a 1092 1091.9
vz Deg. stretch 2259 A 2259.3 2259.3
VA Deg. deform 996 B 996.0

a Observed in the infrared through Coriolis interaction with [5].

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
cnees cited there.
[2] IR. H. M. Kaylor and A. H. Nielsen, J. Chem. Phys.
23, 2139 (1955).
[3] R. G. C. Shepherd and H. L. Welsh, Mol. Spectrosc. 1, 277 (1957).
J.
[4] R. R. A. Olafson, M. A. Thomas, and H. L. Welsh, Can. J. Phys. 39, 419 (1961).
[5] IR. H. Herranz, J. Morcillo, and A. Gomez, J. Mol. Spectrosc. 19, 266 (1966).

47
Molecule: Carbon tetrafluoride CF 4 No. 76
Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 crn~ l
(Gas) (Gas)
«i Vl Sym. stretch 909 B ia 908.5 S
e V2 Deg. deform 435 B ia 435.0 S
fz V3 Deg. stretch 1281 D 1282.6 VS 1283.0 W FR ( 2 * 4 ).
1260.9 VW 1263 VW
VA Deg. deform 632 B 631.73 VS 631.2 S

References
[1] R- D. M. Yost, E. N. Lassettre, and S. T. Gross, J. Chem. Phys. 4, 325 (1936).
[2] IR. C. R. Baeley, J. B. Hale, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 167, 555 (1938).
[3] IR.Th. E. K. Plyler and W. S. Benedict, J. Res. NJBS 47, 202 (1951), RP 2245.
[4] IR. P. J. H. Woltz and A. H. Nielsen, J. Chem. Phys. 20, 307 (1952).
[5] IR.Th. W. F. Edgell and R. E. Moynihan, J. Chem. Phys. 27, 155 (1957).
[6] R. B. Monostri and A. Weber, J. Chem. Phys. 33, 1867 (1960).
[7] IR. S. Abramowitz and R. Bauman, Spectrochim. Acta 17, 127 (1961).
[8] IR. A. Maki, E. K. Plyler, and R. Thibault, J. Chem. Phys. 37, 1899 (1962).
[9] IR. S. Abramowitz and R. Bauman, J. Chem. Phys. 39, 2757 (1963).
[10] IR. A. A. Chalmers and D. C. McKean, Spectrochim. Acta 22, 251 (1966).

Molecule: Carbon tetrachloride CCI 4 No. 77

Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l
(Gas) (Liquid)
Oi V\ Sym. stretch 459 C ia 458.7 (10) p
e V2 Deg. deform 217 C ia 217.0(7) dp
h vz Deg. stretch 776 E /
789 VS 790.4 (4) dp IEK (vi + r 4 ).

\ 768 VS 761.7(4) dp /
V\ Deg. deform 314 C 309.9 W 313.5(9) dp
(liquid)

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. J. P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950).
[3] IR. J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951).
[4] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP2245.
[5] IR. H. Yoshinaga, J. Chem. Phys. 23, 2206 (1955).
[6] R. D. A. Long, D. C. Milner, and A. G. Thomas, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).
[7] R. M. Ito, Spectrochim. Acta 21, 731 (1965).

48
Molecule: Carbon tetrabromide CBr 4 No. 78
Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm -1
(Liquid) (Benzene
soln.)
ai V\ Sym. stretch 267 C ia 267 (7) p
e V2 Deg. deform 122 C ia 122 (10) dp
h vz Deg. stretch 672 C 672 VS 671 (1) dp
Vi Deg. deform 182 C 182 (4) dp

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).
[3] IR.R. E. K. Plyler, W. H. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.
[4] R. D. A. Long, D. C. Milner, and A. G. Thomas, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

Molecule: Carbon tetraiodide CI 4 No. 79

Symmetry Td Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Solid) (Solid)
ax Vi Sym. stretch 178 D ia 178 (10)
e V2 Deg. deform 90 D ia 90 (4)
fz vz Deg. stretch 555 D 555 VS
Vi Deg. deform 125 E a
/ 123 W \ 123 (5)
\127 W 1

a
Crystal field splitting.

Reference
[1] IR.R. H. Stammreich, Y. Tovares, and D. Bassi, Spectrochim. Acta 17, 661 (1961).

49
Molecule: Methylfluoride CH F 3 No. 80
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas)
Ol v\ CH 3 s-stretch 2930 E /2964 VS \ FR (2v b ).
(2863 S i
V2 CH 3 s-deform 1464 A 1464 S
Vz CF stretch 1049 A 1048.6 S
e V\ CH 3 d-stretch 3006 A 3005.8 S
Vf> CH 3 d-deform 1467 A 1466.5 M
C1I 3 rock 1182 A 1182.4 M
References
[ 1] IR. K. P. Yates and H. H. Nielsen, Phys. Rev. 71, 349 (1947).
[2] IR. J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 222, 443 (1954).
[3] IR. F. A. Anderson, B. Bak, and S. Brodersen, J. Chem. Phys. 24, 989 (1956).
[4] IR. W. L. Smith and I. M. Mills, J. Mol. Spectrosc. 11, 11 (1963).
[5] IR. E. W. Jones, E. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 290, 490 (1966).

Molecule: Methylfluoride-d 3 CD F 3 No. 81

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas)
ai V\ CD 3 s -stretch 2110 E / 2090 \ FR (2j/ 6 ).

1
2150 )
V2 CD 3 s-deform 1136 A 1136
vz CF stretch 991 A 991
e Vi CD 3 d-stretch 2258 A 2258
Vh CD 3 d-deform 1072 A 1072
V6 CD 3 rock 903 A 903

References
[1] IR. J. Pickworth and H.W. Thompson, Proc. Roy. Soc. (London), Ser. A, 222, 443 (1954).
[2] IR. W. F. Edgell and L. Parts, J. Amer. Chem. Soc. 78, 2358 (1956).
[3] IR. E. W. Jones, E. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 290, 490 (1966).

50
Molecule: Methylchloride CH CI3 No. 82
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Liquid)
vi CH 3 s-stretch 2937 E J2967.78 M 2955 VS, p \FR (2n).
\2879.28 M 2861 M )
V2 CH 3 s-deform 1355 A 1354.9 S 1370 VW, p
V3 CC1 stretch 732 A 732.1 S 709 VS, p
e Vi CH 3 d-stretch 3039 B / 3039 31
. S \3036 M, dp FR (3r 6 ) [
6 , 8 ].
\ 3042. 75 S /
Vb CH 3 d -deform 1452 A 1452.1 M 1446 W, dp
Vb CH 3 rock 1017 A 1017.3 M 1016 W, dp

References
[1] R. J.Wagner, Z. Phys. Chem. B40, 439 (1938).
[2] IR. J.Pickworth and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 222, 443 (1954).
[3] IR. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1964).
[4] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[5] IR. E. W. Jones, R. J. L. Popple well, and H. W. Thompson, Spectrochim. Acta 22, 669 (1966).
[6] IR. A. G. Maki and R. Thibault, J. Chem. Phys. 48, 2163 (1968).
[7] IR. M. Morillon-Chapey and G. Graner, J. Mol. Spectrosc. 31, 155 (1969).
[8] IR. M. Morillon-Chapey, Ph.D. Thesis (University of Paris, 1970).

Molecule: Methylchloride-d3 CD CI
3 No. 83
Symmetry C 3V Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm -1
(Gas)
ai Vi CD 3 s-stretch 2160 A 2160.28 S
V2 CD 3 s-deform 1029 A 1028.7 S
vz CC1 stretch 701 A 701.4 S
e Vi CD 3 d-stretch 2283 A 2283.3 S
Vb CD 3 d-deform 1060 A 1059.9 M
Vb CD 3 rock 768 A 767.6 M
References
[1] IR. J.Pickworth and H. W. Thompson, Proc. Roy. Soc. (London) Ser. A, 222, 443 (1954).
[2] IR. W. T. King, I. M. Mills, and B. L. Crawford, Jr., J. Chem. Phys. 27, 455 (1964).
[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[4] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 659 (1966).
[5] IR. C. Alamichel, C. R. B268, 483 (1969).

51
Molecule: Methylbromide CH Br3 No. 84
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l
(Gas) (Liquid)
ai v\ CH 3 s-stretch 2935 E /2972 M 2972 VS \FR (2 vs).
(2862. 1 M 2862W /
V2 CH 3 s-deform 1306 A 1305.9 S 1309W
Vz CBr stretch 611 A 611.1 S 609 S
e Vi CH 3 d-stretch 3056 A 3056.35 S 3068 VS
Vb CH 3 d-deform 1443 A 1442.7 M 1456M
V6 CH 3 rock 955 A 954.7 M 956VW
References
[1] R. H. L. Welsh, M. F. Crawford, T. R. Thomas, and G. R. Love, Can. J. Phys. 30, 577 (1952).
[2] IR. H. B. Weissman, R. B. Bernstein, S. E. Rosser, A. G. Meister, and F. F. Cleveland, J. Chem. Phys. 23, 544 (1955).
[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[4] IR. Y. Morino, J. Nakamura, and S. Yamamoto, Bull. Chem. Soc. Japan 38, 459 (1965).
[5] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 647 (1966).
[6] IR. T. L. Barnett and T. H. Edwards, J. Mol. Spectrosc. 20, 352 (1966).

Molecule: Methylbromide-d 3 CD Br
3 No. 85
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm-1
(Gas)
ax V\ CD 3 s-stretch 2160 A 2159.8 VS
V2 CD 3 s-deform 992 A 992.0 VS
vz CBr stretch 577 A 576.7 S
e Vi CD 3 d-stretch 2297 A 2297.3 M
Vb CD 3 d-deform 1056 A 1055.6 S
V6 CD 3 rock 713 A 713.0 M
References
[1] IR. H. B. Weissman, R. B. Bernstein, S. E. Roser, A. G. Meister, and F. F. Cleveland, J. Chem. Phys. 23, 544 (1955).
[2] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[3] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 639 (1966).

52
Molecule: Methyliodide CH I
3 No. 86
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

^LrdS )
ai Vi CH 3 s-stretch 2933 E / 2969.8
\2861.0
M
M
1 FR 0 6 ).

}
V2 CH 3 s -deform 1252 A 1251.5 S
V3 Cl stretch 533 A 532.8 S
e Vi CH 3 d-stretch 3060 A 3060.06
Vb CH 3 d -deform 1436 C 1435.5 M FR ( vz -J- v$)
V6 CH 3 rock 882 A 882.4 M
References
[1] Th. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1957).
[2] IR. E. W. Jones and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 288, 50 (1965).
[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[4] IR. Y. Morino, J. Nakamura, and S. Yamamoto, J. Mol. Spectrosc. 22, 34 (1967).
[5] IR. T. L. Barnett and T. H. Edwards, J. Mol. Spectrosc. 23, 302 (1967).

Molecule: Methyliodide-d 3 CD I3 No. 87

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm 1
cm~ l
(Gas)
ai Vi CD 3 s-stretch 2130 E / 2155.1 \ FR Os).
i
2081.0 }
V2 CD 3 s-deform 951 A 950.7
V2 Cl stretch 501 A 501.4
e Vi CD 3 d-stretch 2298 A 2298
Vs CD 3 d-deform 1049 A 1049.3
V6 CD 3 rock 656 A 655.9

References
[1] Th. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1957).
[2] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 288, 39 (1965).
[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).
[4] IR. R. W. Peterson and T. H. Edwards, J. Mol. Spectrosc. 38, 1 (1971).

53
Molecule: Trifluorome thane CHF 3 No. 88
Symmetry C3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Liquid)
a\ vi CH stretch 3036 C 3036 S 3062 S, p
V2 CF 3 s-stretch 1117 C 1117 VS, p
Vi CF 3 s-deform 700 C 700 M 697 S, p
e Vi CH bend 1372 C 1372 M 1376 S, dp
Vh CF 3 d-stretch 1152 C 1152 VS 1160 W, dp
V6 CF 3 d-deform 507 C 507 M 508 VS, dp

References
[1] IR. H. J. Bernstein and G. Herzberg. J. Chem. Phys. 16, 30 (1948).
[2] R. D. H. Rank, E. R. Shull, and E. L. Pace, J. Chem. Phys. 18, 885 (1950).
[3] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951).

Molecule: Trichloromethane CHC1 3 No. 89

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Gas) (Gas)
tti Vi CH stretch 3034 B 3034.1 M 3030 W
V2 CC1 3 s-stretch 680 B 680 S 672 S
Vi CC1 3 s-deform 363 C 366 363 M
(liquid)
e Vi CH bend 1220 B 1219.7 VS 1217 W
Vi CC1 3 d-stretch 774 B 774.0 VS 760 W
Vi CC1 3 d-deform 261 B 260 261 W
(liquid)

References
[1] R. J. R. Nielsen and N. E. Ward, J. Chem. Phys. 10, 81 (1942).
[2] IR.R. J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951).
[3] IR. T. G. Gibian and D. S. Mckinney, J. Amer. Chem. Soc. 73, 1431 (1951).
[4] IR. A. E. Stanevich and N. G. Yaroslavskii, Opt. Spectrosc. 9, 31 (1961).
[5] IR. I. Suzuki, unpublished.

54
Molecules Trichloromethane-di CDC1 3 No. 90
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm~ l

(Gas) (Liquid)
a1 Vi CD stretch 2266 C 2266 W 2255 (2) p
V2 CC1 3 s-stretch 659 B 658.5 S 649 (7) p
V3 CC1 3 s-deform 369 C 366 W 369 (9) p
(liquid)
e Vi CD bend 914 B 913.9 VS 908 (1) dp
Vh CC1 3 d-stretch 749 B 748 5
. VS 735 (2) dp
V6 CC1 3 d-deform 262 C 262 W 262 (10) dp
(liquid)

References
[1] R. J. P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950).
[2] IR.R. V. R. Madigan, F. F. Cleveland, W. M. Boyer, and R. B. Bernstein, J. Chem. Phys. 18, 1081 (1950).
[3] IR. R. B. Bernstein, A. G. Gordus, and F. F. Cleveland, J. Chem. Phys. 20, 1979 (1952).
[4] IR. I. Suzuki, unpublished.

Molecule: Tribromome thane CHBr 3 No. 91

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ 1
cmr 1

(Gas) (Liquid)
ai Vl CH stretch 3042 B 3042 M 3017 (6) p
V2 CBr 3 s-stretch 541 B 541 M 540 (4) p
vz CBr 3 s-deform 222 C 222 (10) p
e Vi CH bend 1149 B 1149 VS 1143 (2) dp
Vh CBr 3 d-stretch 669 B 669 VS 655 (2) dp
V6 CBr d-deform 155 C 155 (5) dp

References
[1] IR.R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).
[2] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951).
[3] IR. M. T. For el, J. P. Leicknam, and M. L. Josien, J. Chim. Phys. 57, 1103 (1960).
[4] IR. L. P. Lindsay and P. N. Schatz, Spectrochim. Acta 20, 1421 (1964).

55
Molecule: Tribromomethane-di CDBr 3 No. 92
Symmetry C 3v Symmetry number 6 = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm 1

(Liquid) (Liquid)
ai v\ CD stretch 2251 C 2251 M 2247 (4)
V2 CBr 3 s-stretch 521 C 521 M 519.3 (7)
j/3 CBr 3 s-deform 222 C 221.6 (10)
e Vi CD bend 850 D / 858 VS 856.5 (3) \FR ( vz + v$).

\
844 VS 840 (3) /
Vh CBr d-stretch
3 632 C 632 VS 628.5 (5)
V6 CBr 3 d-deform 153 C 153.4 (8)

References
[1] R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).
[2] IR. M. T. Forel, J. P. Leicknam, and M. L. Josien, J. Chim. Phys. 57, 1103 (1960).
[3] IR. I. Suzuki, unpublished.

Molecule: Bromotrichlorome thane CBrCl 3 No. 93

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm-1
(Liquid) (Liquid)
Ol V\ CC1 3 s-stretch 716 C 719 VS 716.3 (2) p
V2 CBr stretch 422 C 420 W 422.3 (10) p
V% CC1 3 s-deform 247 C 247.3 (5) p
e Vi CC1 3 d-stretch 775 C 773 VS 775.3 (1) dp
Vh CBr bend 295 C 294 W 295.0 (3) dp
V6 CC1 3 d-deform 193 C 193.3(4) dp

References
[1] R. J.P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950).
[2] IR. J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951).
[3] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP 2245.

56
Molecule: Tribromochloromethane CBr Cl 3 No. 94
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm -1
(CS 2 , c 7 h 14 (C 6 H 6 , CCh
soln.) soln.)
<Zi V\ CC1 stretch 747 C 747 S 748 (1)
(CS 2 soln.)
V2 CBr 3 s-stretch 329 C 329 W 326 (10) p
(C 7 H 14 soln.)
vz CBr 3 s-deform . . . 210 C 210 (10) p
e Vi CBr 3 d-stretch 675 C 675 S 677 (4) dp
(CS 2 soln.)
V5 CC1 bend 211 E CF [1].
V6 CBr d-deform
3 141 C 141 (7) dp

References
[1] IR.R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).
[2] IR. E. K. Plyler, W. H. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.
[3] R. M. L. Delwaulle, M. B. Buisset, and M. Delhaye, J. Amer. Chem. Soc. 74, 5768 (1952).
[4] R. R. H. Krupp, S. M. Ferogle, and A. Weber, J. Chem. Phys. 24, 355 (1956).

Molecule: Dichloromethane CH C1
2 2 No. 95
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cmr 1

(Gas) (Gas)
d V\ CH 2 s-stretch 2999 B 2999 M 2996 S, p
V2 CH 2 scis 1467 C 1467 W 1430.1 W, p
Vz CC1 2 s-stretch 717 B 717 M 713 S, p
Vi CC1 2 scis 282 B 284 281.5 M, p
(liquid)
a2 Vf> CH 2 twist 1153 B a
ia 1153 VW
61 Vz CH 2 a-stretch 3040 B 3045 3040 S, dp
(liquid)
V7 CH 2 rock 898 B 897.7 M 893 YW
b2 V8 CH 2 wag 1268 B 1268 S 1265
(liquid)
Vz CC1 2 a-stretch 758 B 758 VS

a
In the spectrum of licpiid CH 2 CI 2 , a weak band is found at 1156 cm *, which may be assigned to

References
[1] R. H. L. Welsh, M. F. Crawford, T. R. Thomas, and C. R. Love, Can. J. Phys. 30, 577 (1952).
[2] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc. 8, 222 (1962).
[3] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundaram, and F. F. Cleveland, J. Mol. Spectrosc. 13, 119 (1964).

57
Molecule: Dichloromethane-di CHDCI 2 No. 96
Symmetry C a Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm~ l
(Gas) (Liquid)
„/
a Vi CH stretch 3024 B 3024 3019 M, p
V2 CD stretch 2249 B 2249 2246 M, p
Vs CH bend 1282 B 1282 1276 YW
V\ CD bend 778 C 778 779 W, p
(liquid)
Vs CC1 2 s-stretch 692 B 692 682 S, p
Vq CC1 2 scis 283 B 283 M, pl
a
//
v7 CH bend 1223 A 1222.9 1221 VW
V8 CD bend 890 A 889.8 886 VW
Vg CCI 2 a-stretch 738 B 738 725 W, dp

References
[1] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc, 8, 222 (1962).
[2] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundaram, and F. F. Cleveland, J. Mol. Spectrosc. 13, 119 (1964).

Molecule: Dichloromethane-d 2 CD CI
2 2 No. 97
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm 1

(Gas) (Liquid)
ai V\ CD 2 s-stretch 2205 B 2205 W 2198 M, p
V2 CD 2 scis 1052 D 1052 VW, p
vs CC1 2 s-stretch 687 B 687 M 677 VS, p
V4 CCI 2 scis 282 C 282 S, p
0,2 Vs CD 2 twist 826 C ia 826 VW
6l V6 CD 2 a-stretch 2304 C 2304 2304 VW
(liquid)
v7 CD 2 rock a
712 D OV ( V g).
*>2 Vs CD 2 wag 957 B 957 VS
Vg CC1 2 a-stretch 727 B 727 VS 716 W
a
Calculated from product rule [1].

References
[1] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc. 8, 222 (1962).
[2] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundaram, and F. F. Cleveland, J. Mol. Spectrosc. 13, 119 (1964).

58
Molecule: Dibromome thane CH Br 2 2 No. 98
Symmetry C 2v Symmetry number 6 = 2

Svm.
J
Approximate Selected
species No. type of mode value of Infrared Raman Comments
frequency

cm~ L
cm~ l

(Gas) (Gas)
at V\ CH 2 s-stretch 3009 C 3009 W 3008 (1)
V2 CH? scis 1382 C 1382 VW 1402 (0)
V3 CBr? s-stretch 588 C 588 M 584 (10)
CBr? scis 169 C 169 (10)
'

a2 V5 CHo twist 1095 D ia a

1095
bi V6 CHo a-stretch 3073 B 3073 VW a
3064
V7 CHo rock 812 B 812 M a
813
b2 V8 CH 2 wag 1195 B 1195 VS a
1194
V9 CBr a-stretch 653 B 653 VS 640 (0)

a
Liquid.

References
[1] R. J. Wagner,Z. Phys. Chem. B45, 69 (1939).
[2] R. M. L. Delwaulle and F. Francois, J. Phys. Radium 7, 15 (1946).
[3] IR. E. K. Plyler, W. A. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950) RP2097.
[4] IR.R. R. S. Dennen, E. A. Piotrowski, and F. F. Cleveland, J. Chem. Phys. 49, 4385 (1968).

Molecule: Dibromomethane-di CHDBr 2 No. 99

Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas) (Liquid)
a' v\ CH stretch 3040 C 3040 W 3028 VW, p
V2 CD stretch 2249 D 2249 W 2245 W, p
(liquid)
V3 CH bend 1220 C 701 W 1239 W, p
Vi CD bend 701 C 1220 W 702 M, p
V5 CBr 2 s-stretch 565 C 565 VW 561 S, p
J/Q CBr 2 scis 172 D 172 VS, p
a" V7 CH bend 1154 B 1154 VS
V8 CD bend 838 B 838 VS 835 VW, dp
V9 CBr 2 a-stretch 632 B 632 VS 623 W, dp

References
[1] IR.R. R. S. Dennen, E. A. Piotrowski, and F. F. Cleveland, J. Chem. Phys. 49, 4385 (1968).

59
Molecule: Dibromomethane-d 2 CD Br
2 2 No. 100
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

crn~ l cm~ l

(Gas) (Liquid)
ai Vl CD 2 s-stretch 2214 C 2214 W 2195 M, p
V2 CD 2 scis 1026 D 1026 1028 W, p
(liquid)
V2 CBr 2 s-stretch 559 C 559 M 551 S, p
p4 CBr 2 scis 172 D 172 VS, p
a2 Vb CD 2 twist 782 D ia 782 W, p
bi Vb CD 2 a-stretch 2324 C 2324 W 2313 VW, dp
Vl CD 2 rock 625 B 625 VS 636 VW
b2 vs CD 2 wag 907 B 907 VS 902 W, dp
V9 CBr 2 a-stretch 608 C 608 612 M, dp
(liquid)

References
[1] R. B. Trumpy, Z. Phys. 100, 250 (1936).
[2] IR.R. R. S. Dennen, E. A. Piotrowski, and F. F. Cleveland, J. Chem. Phys. 49, 4385 (1968).

Molecule: Dibromodichloromethane CBr Cl 2 2 No. 101

Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Liquid) (Liquid)
ai Vl CC1 2 s-stretch 733 C 733 VS 734 (1) p
v2 CBr 2 s-stretch 380 C 377 W 380 (10) p
Vs CC1 2 scis 242 C 242 (6) p
Vi CBr 2 scis 154 C 154 (4) p
a2 Vb CC1 2 twist 175 C ia 175 (2) dp
bi V6 CBr 2 a-stretch 683 C 683 VS 684 (3) dp
p-j CC1 2 wag 229 C 229 (2) dp
b2 Vs CC1 2 a-stretch 768 C 768 VS 771 (0) dp
V9 CC1 2 rock 262 C 262 (1) dp

References
[1] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP 2245.
[2] IR.R. A. Davis, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 20, 454 (1952).

60
Molecule: Bromochloromethane CH BrCl 2 No. 102
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ x

(Gas) (Liquid)
a' V\ CH 2 s-stretch 3003 A 3003 S 2986 M, p
V2 CH 2 scis 1482 E a
1482 M 1410 M, p
vz CH 2 wag 1231 B 1231 S 1229 W, p
V4 CC1 stretch 744 B 744 VS 731 M, p
Vb CBr stretch 614 B 614 S 606 S, p
Vq CBrCl scis 229 C 229 S, p
a V7 CH 2 a-stretch 3066 B 3066 W 3055 M, dp
vs CH 2 twist 1128 C 1128 W 1130 W
(liquid)
vg CH 2 rock 852 B 852 W 848 W

a The corresponding frequency in the liquid state is found at 1407 cm -1 . This band may be assigned to the overtone of the
CC1 stretching vibration.

References
[1] IR. E. K. Plyler, W. A. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.
[2] IR.R. A. Weber, A. G. Meister, and F. F. Cleveland, J. Chem. Phys. 21, 930 (1953).
[3] IR.R. A. N. Tanaka, K. V. Narasimham, A. G. Meister, J. M. Dowling, F. F. Cleveland, S. Sundaram, E. A. Piotrowski,
R. B. Bernstein, and S. I. Miller, J. Mol. Spectrosc. 15, 319 (1965).
[4] IR. I. Suzuki, unpublished.

Molecule: Bromochloromethane-di CHDBrCl No. 103

Symmetry Ci Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Gas) (Liquid)
a V\ CH stretch 3031 C 3031 S 3024 S, p
(liquid)
V2 CD stretch 2252 C 2252 M 2246 S, p
(liquid)
Vz CH bend 1262 C 1262 S 1264 W, p
(liquid)
V\ CH bend 1188 B 1188 M 1179 W, p
Vb CD bend 868 B 868 M 867 W
V6 CD bend 746 B 746 W 743 VW
Vl CC1 stretch 711 B 711 S 707 M, p
Vs CBr stretch 607 C 607 W 586 S, p
V9 CBrCl scis 228 C 228 S, p

Reference
[1] IR.R. A. N. Tanaka, K. V. Narasimham, A. G. Meister, J. M. Dowling, F. F. Cleveland, S. Sundaram, E. A. Piotrow-
ski, R. B. Bernstein, and S. I. Miller, J. Mol. Spectrosc. 15, 319 (1965).

61
Molecule: Bromochloromethane-d 2 CD BrCl
2 No. 104
Symmetry C 8 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas) (Liquid)
a' V\ CD 2 s-stretch 2208 B 2208 S 2196 M, p
Vi CD 2 scis 1050 B 1050 W 1042 M, p
V3 CD 2 wag 936 B 936 S 922 W, p
Vi CC1 stretch 717 B 717 S 702 M, p
Vb CBr stretch 582 B 582 S 574 S, p
v6 CBrCl scis 226 C 226 S, p
a" Vi CD 2 a-stretch 2305 C 2302 S 2305 W, dp
(liquid)
V8 CD 2 twist 811 B 811 W 809 W, dp
V9 CD 2 rock 667 C 668 W 667 W, dp
(liquid)

Reference
See No. 103.

Molecule: Formic acid HCOOH No. 105

Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas)
a' V\ OH stretch 3570 D 3570 M
V2 CII stretch 2943 C 2942.8 M
vz C=O stretch 1770 C 1770 VS
Vi CH bend 1387 C 1387 VW
Vb Oil bend 1229 C 1229 W
V6 C—O stretch 1105 C 1105.3 S
Vi OCO deform 625 C 625 M
a" V8 CII bend 1033 C 1033 W
V9 Torsion 638 C 638 S

References
[1] IR. V. Z. Williams, J. Chem. Phys. 15, 232, 243 (1947).
[2] IR. L. M. Sverdlov, Dokl. Akad. Nauk SSSR 91, 503 (1953).
[3] IR. W. J. Orville-Thomas, Research 9, S15 (1956).
[4] IR. J. K. Wilmshurst, J. Chem. Phys. 25, 478 (1956).
[5] IR.Th. R. C. Millikan and K. S. Pitzer, J. Chem. Phys. 27, 1305 (1957).
[6] IR.Th. T. Miyazawa and K. S. Pitzer, J. Chem. Phys. 30, 1076 (1959).
[7] Th. K. Nakamoto and S. Kishida, J. Chem. Phys. 41, 1554 (1964).

62
Molecule: Formic acid-d 2 DCOOD No. 106
Symmetry C s Symmetry number <3 = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas)
a
'
V\ OD stretch 2632 C 2632 W
vi CD stretch 2232 C 2231.8 M
VZ C= 0 stretch 1742 C 1742 VS
Vi CD bend 945 C 945 M
Vf> OD bend 1040 C 1040 W
V6 C — 0 stretch 1171 C 1171.3 S
Vl OCO deform 558 C 558 W
a
"
Vg CD bend 873 C 873 W
Vg Torsion 491 C 491 W
References
See No. 105.

Molecule: Methanol CH OH 3 (gas) No. 107

Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm-1
(Gas) (Gas)
a' Vi OH stretch 3681 A 3681
Vi CH d-stretch
3 3000 C 3000 M
Vz CH s-stretch
3 2844 A 2844 S
V\ CH d -deform
3 1477 B 1477 M OV (no)
Vh CH s-deform
3 1455 A 1455 M
V6 OH bend 1345 B 1345 S
Vi CH rock
3 1060 D 1060 W OV (n)
V8 CO stretch 1033 A 1033 VS 1032 (2)
a" vg CH 3 d-stretch 2960 C 2960 S 2955 (4)
VlO CH 3 d -deform 1477 B 1477 M OV (n)
Vn CH 3 rock 1165 C 1165 (1)
(liquid)
Vll Torsion f 295 (A) j80~300 /MW: a 295 (A)
\ 200 (E) \ 200 (E)

a
The value of vn is undefined because of the large coupling between internal and overall rotations. The MW
values quoted
are the calculated separations between the lowest rotational levels (J=K=0) of the ground and first excited torsional states
[2, 5].

References
[1] R. J. R. Nielsen and N. E. Ward, J. Chem. Phys. 10, 81 (1942).
[2] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[3] IR. C. Tanaka, K. Kuratani, and S. Mizushima, Spectrochim. Acta 9, 265 (1957).
[4] IR. M. Van Thiel, E. D. Becker, and G. C. Pimentel, J. Chem. Phys. 27, 95 (1957).
[5] IR.Th. D. G. Burkhard and D. M. Dennison, J. Mol. Spectrosc. 3, 299 (1959).
[6] Th. M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).
[7] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961) and references cited there.
[8] Th. G. Zerbi, J. Overend, and B. Crawford, J. Chem. Phys. 38, 122 (1963).
[9] IR.Th. C. Tanaka and T. Shimanouchi, unpublished.

63
 > )3

Molecule: Methanol CH OII3 (liquid) No. 108

Symmetry C„ Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

crn~ l crn~ l
(Liquid) (Liquid)
a' V\ Oil Htreteh 3328 D 3328 vb 3270-
3480
vi CII 3 d-stretch 2980 C 2980 M 2993 (3)
V'i Cl 3 s-stretch
1 2834 C 2834 S 2834 (10)
Vi Cl 3 d -deform
1 1480 C 1480 M 1464 (5b) OV (no).
Vf> CII3 s-deform 1450 C 1450 M
Va Oil bend 1418 C 1418 M, b
Vi CM 3 rock 1115 C 1 1 15 M 1107 (2)
Vh CO stretch 1030 C 1030 VS 1033 (6)
a" Vo Cl 1 3 d-stretch 2946 C 2946 S 2940 (9)
VlO CM3 d -deform 1480 C 1480 M 1464 (5b) OV (n).
v 11 C 1 1 rock 1165 C 1165 (1)
V\1 Torsion 655 D 655 vb

References
[I |
R. S. Mizushima, Y. Morino, aiul (i. Okamoto, Bull. Chcm. Soc. Japan 11, 698 (1936).
[2| It. (J. Herzbcrg, Infrared and Itaman Spectra of Polyatomic Molecule, (Van Nostrand, New York, 1945).
j.'tj llt.lt. M. Falk and E. Whalley, J. Chcm. Phys. 34, 1554 (1961), and references cited there.
[4] I It .'I’ll. C. Tanaka and T. Sliimanouchi, unpublished.

Molecule: Methanol-di CII OD(pas)

;1 No. 109
Symmetry C„ Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~l
(Gas)
«' Vl ( stretch
1 ) 2718 A 2718 M
p2 CM d-stretch3 3000 C 3000 M SF (n of CII3OII).
v» CM 3 s-stretch 2843 A 2843 S
P\ Cl 1 3 d -deform 1473 II 1473 M w > £ c

Vb CM 3 H-delbrm 1456 A 1456 M

va ( )l bend 864 A 864 S
Vl G II 3 rock 1230 11 1230 W
Vh CO stretch 1040 A 1040 VS
a" ( 1 II 3 d-s Ire tell . 2960 C 2960 S SF (i/ 9 of CM 3 OM).
P i0 CM 3 d -deform . . 1473 II 1473 M OV (n).
Vll CM 3 roek 1160 C 1160 VW
Vii Torsion 213 E CF [5, 6 ].

References
[ll IR. (i. Ilerzherg, Infrared and Itaman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[21 lit. C. Tanaka, K. Kuratani, and S. Mizushima, Spectrochim. Acta 9, 265 (1957).
[31 Th. M. Margottin-Maclou, .). Phvs. Radium 21, 634 (1960).
4 lit. M. Falk and E. Whalley, J. Chcm. Phys. 34, 1554 (1961) and references cited there.
[5] Th. (J. Zerhi, J. Overend, and It. Crawford, Jr., J. Chem. Phys. 38, 122 (1963).
[6] IR.Th. C. Tanaka and T. Sliimanouchi, unpublished.

64
Molecule : Methanol-di CH OD
3 ( liquid No. 110
Symmetry C 8 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Liquid) (Liquid)
a' vi OD stretch 2467 D 2467 vb 2420-
2560
V2 CH 3 d-streteh 2978 M 2978 M 2992 (3)
vs CH 3 s-stretch 2838 C 2838 S 2834 (10)
V4 CH 3 d-deform 1469 C 1469 M 1463 (5b) OY (no).
Vs CH 3 s-deform 1449 C 1449 M
Vs OD bend 940 C 940 M, b 955 (1)
Vi CH 3 rock 1231 C 1231 W 1226 (0)
Vi CO stretch 1038 C 1038 VS 1029 (6)
a" V9 CH d-stretch
3 2951 C 2951 S 2943 (9)
VlO CH d-deform
3 1469 C 1469 M 1463 (5b) OY (*).
Vll CH rock
3 1163 C 1163 (1)
V12 Torsion 475 D 475 vb

References
[
1] R. S. Mizushima, Y. Morino, and G. Okamoto, Bull. Chem. Soc. Japan 11, 698 (1936).
[2] R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[3] IR.R. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there.
[4] IR.Th. C. Tanaka and T. Shimanouchi, unpublished.

Molecule: Methanol-d 3 CD OH
3 (gas) No. Ill
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ x
cm~ l

(Gas)
a' Vi OH stretch 3690 D 3690 S
V2 CD 3 d-stretch 2260 E 2260 M, sh
Vi CD 3 s-stretch 2077 C 2077 S
V\ CD 3 d-deform 1047 D 1047 W
vs CD 3 s-deform 1134 C 1134 VS
vs OH bend 1297 C 1297 VS
V7 CD 3 rock 858 C 858 M
Vs CO stretch 988 C 988 VS
" D
a V9 CD 3 d-stretch 2235 2235 S
VlO CD 3 d-deform 1075 C 1075 W
Vll CD 3 rock 877 D 877 M
V12 Torsion 256 E CF [1, 3].

References
[1] Th. M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).
[2] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there.
[3] Th. G. Zerbi, J. Overend, and B. Crawford, Jr., J. Chem. Phys. 38, 122 (1963).
[4] Th. C. Tanaka and T. Shimanouchi, unpublished.

65
 '"

Molecule: Methanol-d3 CD3OH (liquid) No. 112

Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm~ l

(Liquid) (Liquid)
a' v\ OH stretch 3310 D 3310 S, vb 3350 W, vb
V2 CD 3 d-stretch 2235 D a
2235M 2230 M, dp
vz CD 3 s-stretch 2078 C 2078 S 2074 VS, p
V\ CD 3 d-deform 1069 C 1069W 1072 M, dp OV (v 10 ).
Vh CD 3 s-deform 1122 C 1122 VS 1127 M, p
V& OH bend 1391 C 1391 S, b 1360 VW, vb
Vi CD 3 rock 882 C 882M 894 M, dp OV (j>n).
V8 CO stretch 982 C 982 VS 986 VS, p
a" V9 CD 3 d-stretch 2213 D a
2213M 2213VW
V10 CD d-deform
3 1069 C 1069W 1072 M, dp OV (, 4 ).
I'll CD 3 rock 882 D 882M 894 M, dp OV ( vi ).
.

V\2 Torsion 665 D 665 S, vb

a The value obtained in the vitreous solid (

— 180 °C).

References
[1] IR.R. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there.
[2] Th. C. Tanaka and T. Shimanouchi, unpublished.

Molecule: Methanol-d4 CD3OD (gas) No. 113

Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas)
a v\ OD stretch 2724 D 2724 S
V2 CD 3 d-stretch 2260 E 2260 SF (v 2 of CD 3 OH).
V3 CD 3 s-stretcb 2080 C 2080 S
V4 CD 3 d-deform 1024 D 1024 W
Vh CD 3 s-deform 1135 C 1135 VS
V6 OD bend 1060 D 1060 W
Vi CD 3 rock 776 C 776 S
V8 CO stretch 983 C 983 VS
a V9 CD 3 d-stretch 2228 D 2228 S
VlO CD 3d-deform 1080 C 1080 W
Vu CD 3 rock 892 C 892 W
V12 Torsion 196 E CF [
1 , 3].

References
[1] Th. M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).
[2] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961).
[3] Th. C. Tanaka and T. Shimanouchi, unpublished.

66
Molecule: Methylamine CH NH
3 2 No. 114
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm~ l

(Gas) (Gas)
a' Vi JNH 2 s-stretch 3361 B 3361 W 3360 VS
V2 CH 3 d-stretch 2961 B 2961 VS 2960 VS
V3 CH 3 s-stretch 2820 B 2820 VS 2820 S
Vi NH 2 scis 1623 B 1623 S
V5 CH 3 d-deform 1473 B 1473 S 1460 M
V6 CH 3 s-deform 1430 B 1430 M
VI CH 3 rock 1130 A 1130 M
V8 CN stretch 1044 A 1044 S 1044 S
V9 NH 2 wag 780 A 780 VS 781 W
a" V10 NH 2 a-stretch 3427 C 3427 W 3470 W
Vn CH 3 d-stretch 2985 C 2985 VS
V12 CH 3 d-deform 1485 D a
1485
NH 2 twist. 1419 D CF [5].

vu CH rock
3 1195 D a
1195
V15 Torsion 268 B 268 MW: 272 (A).
265 (E).

a
Estimated from R Q branch frequency.

References
[1] R. J. S. Kirby-Smith and L. G. Booner, J. Chem. Phys. 7, 880 (1939).
[2] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).
[3] IR. M. Tsuboi, A. Y. Hirakawa, T. Ino, T. Sasaki, and K. Tamagake, J. Chem. Phys. 41, 2721 (1964).
[4] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967).
[5] Th. A. Y. Hirakawa, unpublished.
[6] IR.Th. K. Tamagake, M. Tsuboi, and A. Y. Hirakawa, J. Chem. Phys. 48, 5536 (1968).
[7] IR.R. J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).
[8] MW. T. Itoh, J. Phys. Soc. Japan 11, 264 (1956).

67
 '

Molecule: Methylamine-d 2 CH ND
3 2 No. 115
Symmetry C 8 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm-1
(Gas) (Gas)
a V\ ND 2 s-stretch 2479 B 2479 W 2450 S
V2 CH 3 d-stretch 2961 B 2961 VS 2969 M
vz CH 3 s-stretch 2817 B 2817 S 2824 M
Vi ND 2 scis 1234 B 1234 S 1214 M
Vz CH 3 d-deform 1468 B 1468 S 1473 M
ve CH 3 s-deform 1430 B 1430 M
Vl CH 3 rock 1117 A 1117 S
v% CN stretch 997 A 997 S 995 S
V9 ND 2 wag 625 A 625 VS
a" VlO ND 2 a-stretch 2556 B 2556 M 2527 M
vn CH 3 d-stretch 2985 C 2985 VS
V 12 CH 3 d-deform 1485 D a
1485
ND 2 twist 1058 E CF [5].
vu CH rock
3 1187 C 1187 M
Vu Torsion 228 C 228 S

a
Estimated from R Q branch frequency.

References
[1] R. J. T. Edsall and H. Schinberg, J. Chem. Phys. 8, 520 (1940).
[2] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).
[3] IR. M. Tsuboi, A. Y. Hirakawa, T. Sasaki, and K. Tamagake. J. Chem. Phys. 41, 2721 (1964).
[4] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967).
[5] Th. A. Y. Hirakawa, unpublished.
[6] IR.Th. K. Tamagake, M. Tsuboi, and A. Y. Hirakawa, J. Chem. Phys. 48, 5536 (1968).
[7] IR.R. J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).

68
Molecule: Methylamine-d 3 CD NH
3 2 No. 116
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas)
a' Vi IMI 2 s-stretch 3361 B 3361 W
Vi CD 3 d-stretch 2203 B 2203 VS
Vz CD 3 s-stretch 2077 A 2077 VS
VA NH 2 scis 1624 B 1624 S
Vh CD 3 d-deform 1065 D CF [3].
V& CD 3 s-deform 1142 A 1142 S
Vi CD 3 rock 913 A 913 S
V8 CN stretch 973 B 973 M
V9 NH 2 wag 740 A 740 VS
a V10 NH 2 a-stretch 3427 C 3427 W
vu CD 3 d-stretch 2236 C 2236 VS
Vl2 CD 3 d-deform 1077 C 1077 W
vu NH 2 twist 1416 C 1416 W
via CD rock
3 926 D CF [31.

Vlb Torsion 247 D CF [3].

References
[1] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).
[2] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967).
[3] Th. A Y. Hirakawa, unpublished.
[4] IR.R. J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).

69
 '

Molecule: Methylamine-ds CD ND
3 2 No. 117
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas)
a V\ JND 2 s-stretch 2477 B 2477 W
Vi CD 3 d-stretch 2202 B 2202 VS
V3 CD 3 s-stretch 2073 B 2073 VS
J-4 ND 2 scis 1227 B 1227 S
J/5 CD 3 d-deform 1065 D CF [2.]
V6 CD 3 s-deform 1123 B 1123 M
Vi CD 3 rock 880 B 880 M
Vs CN stretch 942 A 942 S
V9 ND 2 wag 601 A 601 VS
a" VlO ND 2 a -stretch 2556 C 2556 W
Vu CD 3 d-stretch 2238 C 2238 VS
Vl2 CD 3 d-deform 1077 C 1077 W
ND 2 twist 1072 D CF [2].
V14 CD rock
3 910 B 910 M
V15 Torsion 201 C CF [2].
MW: 200 (A).
203 (E).

References
[1] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).
[2] Th. A. Y. Hirakawa, unpublished.
[3] IR.R. J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).
[4] MW. D. R. Lide, J. Chem. Phys. 27, 343 (1957).

70
Molecule: Acetylene CHCH No. 118
Symmetry D^h Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Gas) (Gas)
<r
g
+ V\ CH stretch 3374 C ia 3373.7 S
V2 CC stretch 1974 C ia 1973.8 VS
<T U
+ v-i CH stretch 3289 B / 3294.9 S
1
ia FR (v2 + Vi + Vb).
\3281.9 VS
Tg Vi CH bend 612 C ia 611.8 VW
TT u Vb CH bend 730 A 730.3 VS ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
ences cited there.
[2] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Res. NBS 57, 213 (1956).
[3] IR. T. A. Wiggins, E. K. Plyler, and E. D. Tidwell, J. Opt. Soc. Amer. 51, 1219 (1961).
[4] IR. E. K. Plyler, E. D. Tidwell, and T. A. Wiggins, J. Opt. Soc. Amer. 53, 589 (1963).
[5] IR. W. J. Lafferty and R. J. Thibault, J. Mol. Spectrosc. 14, 79 (1964).
[6] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 16, 15 (1965).
[7] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 18, 152 (1965).
[8] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 18, 451 (1965).
[9] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 20, 438 (1966).

Molecule: Acetylene-di CHCD No. 119

Symmetry C^v Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ 1 cm~ l
(Gas) (Gas)
a+ V\ CH stretch 3336 A 3335.6 S 3335 S
V2 CC stretch 1854 A 1853.8 M 1851 S
V3 CD stretch 2584 A 2583.6 S
7r v± CH bend 518 A 518.38 S RP [4].

Vb CD bend 678 A 677.8 S RP [4j.

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomoc Molecules (Van Nostrand, New York, 1945).
[2] IR. J.Overend and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 234, 306 (1955).
[3] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Amer. Chem. Soc. 78, 3034 (1956).
[4] IR. W. J. Lafferty, E. K. Plyler, and E. D. Tidwell, J. Chem. Phys. 37, 1981 (1962).

71
 r

Molecule: Acetylene-d 2 CDCD No. 120

Symmetry D^h Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cmr 1
(Gas) (Gas)
*g + vi CD stretch 2701 C ia 2700.5 S
V2 CC stretch 1762 C ia 1762.4 S
(Tu
+ vz CD stretch 2439 A 2439.24 S ia
7To V\ CD bend 505 C ia OC (^4 + Vs) [1].
7T u Vs CD bend 537 A 536.9 VS ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR. J. Overend and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 232, 291 (1955).
[3] IR. H. C. Allen, Jr., L. R. Blaine, and E. K. Plyler, J. Res. NBS 56, 279 (1956).
[4] IR. E. D. Tidwell and E. K. Plyler, J. Opt. Soc. Amer. 52, 656 (1962).
[5] IR. S. Ghersetti and K. N. Rao, J. Mol. Spectrosc. 28, 27 (1968).

Molecule: Fluoroacetylene CHCF No. 121

Symmetry C wv Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1
(Gas)
(T
+ Vl CH stretch 3355 B 3355 VS
V2 CC stretch 2255 B 2255 VS
vz CF stretch 1055 B 1055 VS
7 Vi C1I bend 578 B 578 VS
vs CCF bend 367 B 367 M
References
[1] IR. W. Middleton and W. H. Sharkey, J. Amer. Chem. Soc. 81, 803 (1959).
J.
[2] IR. W. Richardson and J. H. Goldstein, J. Chem. Phys. 18, 1314 (1960).
S.
[3] IR. G. R. Hund and M. K. Wilson, J. Chem. Phys. 34, 1301 (1961).

72
Molecule: Chloroacetylene CHCC1 No. 122
Symmetry C xv Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cmr 1

(Gas)
<7
+ vi CH stretch 3340 B 3340 VS
V2 CC stretch 2110 B 2110 VS
vz GC1 stretch 756 B 756 VS
7T Vi CH bend 604 B 604 S
vs CCC1 bend 326 B 326 W
References
See No. 121.

Molecule: Bromoacetylene CHCBr No. 123

Symmetry C MV Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1
(Gas)
cr
+ Vl CH stretch 3325 B 3325 YS
V2 CC stretch 2085 B 2085 VS
V% CBr stretch 618 C 618 VS SF (vi).
7 V4 CH bend. . 618 C 618 VS SF M.
Vs CCBr bend 295 B 295 W
References
See No. 121.

73
Molecule: Ethylene CH CH
2 2 No. 124
Symmetry D 2h Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Gas)
Og Vi CH 2s-stretch 3026 B ia 3026.4 (10)p
V2 CC stretch 1623 D ia 1622.6 ( 8 )p FR (2 1/ 10 ).
V3 CH 2 scis 1342 B ia 1342.2 (10)p
au Vi CH 2 twist 1023 E ia ia OC {y 4 + v&) [7].
big Vh CH 2 a-stretch 3103 B ia 3102.5 (l)dp
V6 CH 2 rock 1236 C ia 1236 (l)dp
(liquid)
biu Vi CH 2 wag 949 A 949.3 M ia
b2g V8 CH 2 wag 943 C ia 943 (l)dp
(liquid)
b 2u V9 CH 2 a-stretch 3106 B 3105.5 S ia
Vio CH 2 rock 826 A 826.0 W ia
b Zu V11 CH 2 s-stretch 2989 A 2988.66 S ia
V12 CH 2 scis 1444 B 1443.5 S ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. H. Rank, E. R. Shull, and D. W. E. Axford, J. Chem. Phys. 18, 116 (1950).
[3] IR. R. L. Arnett and B. L. Crawford, Jr., J. Chem. Phys. 18, 118 (1950).
[4] R. T. Feldman, J. Romanko, and H. L. Welsh, Can. J. Phys. 34, 737 (1956).
[5] IR. H. C. Allen, Jr., and E. K. Plyler, J. Amer. Chem. Soc. 80, 2673 (1958).
[6] IR. D. A. Dows, J. Chem. Phys. 36, 2833 (1962).
[7] IR. W. L. Smith and I. M. Mills, J. Chem. Phys. 40, 2095 (1963).

74
Molecule: Ethylene-d 4 CD 2 4 No. 125
Symmetry D 2h Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ x
cm~ l

(Gas) (Liquid)
Qg V\ CD 2 s-stretch 2251 C ia 2251 VS
V2 CC stretch. 1515 C ia 1515 VS
vz CD scis
2 981 C ia 981 M
au Vi CD twist
2 728 E ia ia CF [4].
b\g V5 CD a-stretch
2 2304 C ia 2304 W
V6 CD rock
2 1009 E ia OC (vs + Vio).
b\u V7 CD wag
2 720 B 720.0 VS ia
b'2g Vs CD wag
2 780 C ia 780 W
b^u V9 CD a-stretch 2345 C 2345 S ia
CD rock
2 586 E ia CF. a
bzu Vll CD a-stretch
2 2200 C 2200.2 S ia
Vl2 CD scis
2 1078 C 1077.9 S ia

a From product rule.

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR. R. L. Arnett and B. L. Crawford, Jr., J. Chem. Phys. 18, 118 (1950).
[3] Th B. N. Cyvin and S. J. Cyvin, Acta Chem. Scand. 17, 1831 (1963).
[4] Th. J. Hiraishi and T. Shimanouchi, unpublished.

Molecule: Tetrafluoroethylene CF CF2 2 No. 126

Symmetry D 2h Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode -value of Infrared Raman Comments
frequency

cm-1 cm~ l

(Gas) (Gas)
Cl
g Vi CC stretch 1872 C ia 1872 M, p
V2 CF 2 s-stretch 778 C ia 777.9 S, p
Vz CF 2 scis 394 C ia 394 W, p
au Vi CF 2 twist 190 E ia ia CF [3].

Vz CF 2 a-stretch 1340 D ia 1340 Y¥

Vs CF 2 rock 551 D ia 551 M
(liquid)
bm Vi CF wag
2 406 C 406 S ia
Vs CF wag
2 508 D ia 508 S
(liquid)
b<2u V9 CF 2 a-stretch 1337 C 1337 S ia
Vio CF 2 rock 218 C 218 S ia
bzu Vll CF 2 s-stretch 1186 C 1186 S ia
V12 CF 2 sciss 558 C 558 S ia

References
[1] IR.R. J. R. Nielsen, H. H. Claassen, and D. C. Smith, J. Chem. Phys. 18, 812 (1950).
[2] R. A. Monfils and J. Duchesne, J. Chem. Phys. 18, 1415 (1950).
[3] IR. D. E. Mann, N. Acquista, and E. K. Plyler, J. Res. NBS 52, 67 (1954), RP2474.

75
Molecule: Tetrachloroethylene CCI2CCI2 No. 127
Symmetry D 2h Symmetry number 6 = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Liquid) (Liquid)
Ug Vi CC stretch 1571 D ia 1571 (7)p
V2 CCI 2 s-stretch 447 D ia 447 (10)p
vz CCI 2 scis 237 D ia 237 (7)p
dU Vi CC1 2 twist 110 E ia ia OC ( 2 * 4) [2].
big Vb CC1 2 a-stretch 1000 D ia 1000 ( 0)
ve CC1 2 rock 347 D ia 347 (4) dp
b\u v7 CC1 2 wag 288 D 288 M ia
b<l g v$ CC1 2 wag 512 D ia 512 (4) dp
b 2u V9 CCI 2 a-stretch 908 C 908 S ia
(CS 2 soln.)
Vio CC1 2 rock 176 C 176 S ia
bz u Vu CCI 2 s-stretch 777 C 777 S ia
(CS 2 soln.)
V12 CC1 2 scis 310 C 310 W ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
ences cited there#
[2] IR. D. E. Mann, N. Acquista, and E. K. Plyler, J. Res. NBS 52, 67 (1954), RP2474.
[3] IR. D. E. Mann, J. H. Meal and E. K. Plyler, J. Chem. Phys. 24, 1018 (1956).

Molecule: Tetrabromoethylene CBr CBr 2 2 No. 128

Symmetry D 2h Symmetry number 6 = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm 1
crn~ l
(Liquid) (Liquid)
dg Vi CC stretch 1535 E ia / 1547 (2)p 1FR (2 1/ 9 ) [1].
11515 (l)p 1
V2 CBr s-stretch
2 265 D ia 265 (10)p
vz CBr scis2 144 D ia 144 (l)p
du Vi CBr twist
2 66 E ia ia CF [2].
big V5 CBr a-stretch
2 880 D ia 880 (l)dp
vz CBr 2 rock 208 D ia 208 ( 2 )dp
b\u V7 CBr wag 2 245 C 245 S ia
b2 g V8 CBr wag 2 464 D ia 464 (l)dp
b 2u V9 CBr 2 a-stretch 766 C 766 S ia
vio CBr rock2 119 C 119 M ia
bzu Vll CBr 2 s-stretch 635 C 635 S ia
V12 CBr 2 scis 188 C 188 M ia

References
[1] R. F. E. Malherbe, G. Allen, and H. J. Bernstein, Can. J. Chem. 31, 1223 (1953).
[2] IR. D. E. Mann, J. H. Meal, and E. K. Plyler, J. Chem. Phys. 24, 1018 (1956).

76
Molecule: cis-l,2-Difiuoroethylene CHFCHF No. 129
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm ~ 1
cm -1
(Gas)
ai V\ CH stretch 3135 D 3135 W SF (v 8 ).
V2 CC stretch 1715 C 1715 S
Vz CH bend 1266 C 1266 S
Vi CF stretch 1014 C 1014 S
Vb CCF deform 255 D 255 W
a2 Vq CH bend 866 E ia CF. a
vi Torsion 482 E ia CF. b
bi Vz CH stretch 3135 D 3135 W SF M.
V9 CH bend 1376 C 1376 S
via CF stretch 1127 C 1127 VS
vn CCF deform 768 B 768 S
b2 Vl 2 CII bend 756 B 756 S

a From product rule.

b
v: (cis) _ vu(cis-di)
Calculated by assuming
v^trans) v\i(trans-d\)’

References
[1] IR. R. N. Haszeldine and B. R. Steele, J. Chem. Soc. 1957, 2800 (1957).
[2] IR. H. G. Yiehe, Chem. Ber. 93, 1697 (1960).
[3] IR. N. C. Craig and E. A. Entemann, J. Chem. Phys. 36, 243 (1962).

Molecule: cis-1.2-Difluoroethylene-di CHFCDF No. 130

Symmetry C ? Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l
(Gas)
a' V\ CH stretch 3125 D 3125 W
v2 CD stretch 2364 D 2364 W
Vz CC stretch 1692 C 1692 S
Vi CH bend 1330 C 1330 S
V5 CF stretch 1167 C 1167 VS
V6 CF stretch 1033 C 1033 VS
Vl CD bend 889 B 889 M
vz CCF deform 757 B 757 S
V9 CCF deform 255 D 255 W
a" V10 CH bend 801 B 801 M
Vll CD bend 633 B 633 M
Vl 2 Torsion 469 B 469 W
Reference
[1] IR. N. C. Craig and E. A. Entemann, J. Chem. Phys. 36, 243 (1962).

77
Molecule: cis-l,2-Difluoroethylene-d 2 CDFCDF No. 131
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

•
(Gas)
ai V\ CD stretch 2320 D 2320 W SF
v2 CC stretch 1675 C 1675 S
Vz CF stretch 1054 C 1054 S
Vi CD bend 847 B 847 M
Vh CCF deform 255 D 255 W
o2 Vq CD bend 656 E ia CF. a
Vi Torsion 459 E ia CF. b
bi CD stretch 2320 D 2320 W SF M.
V9 CF stretch 1225 C 1225 VS
V10 CD bend 937 B 937 M
Vll CCF deform 748 B 748 S
b2 V12 CD bend 597 B 597 M
a From product rule.

b v\i{cis-d\) _ v^cis-dt)
Calculated by assuming
vi 2 (trans-di ) v^trans-dz)'

Reference
See No. 130.

Molecule: trans-l,2-Dichloroethylene CHC1CHC1 No. 132

Symmetry C 2h Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm~ l
(Gas) (Liquid)
Cl g V\ CH stretch 3073 C ia 3073 S, p
Vi CC stretch 1578 C ia 1578 S, p
vz CH bend 1274 C ia 1274 S, p
Vi CC1 stretch 846 C ia 846 S, p
Vh CCC1 deform 350 C ia 350 S, p
du ve CH bend 900 B 899.8 VS ia
Vi Torsion 227 C 227 M ia
b0 vz CH bend *
'
763 B ia 763 M, dp
bu V9 CH stretch 3090 C 3090 S ia
VlO CH bend 1200 B 1200 S ia
Vll CC1 stretch 828 B 828 VS ia
Vli CCC1 deform 250 D 250 W ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR.R. H. J. Bernstein and D. A. Ramsey, J. Chem. Phys. 17, 556 (1949).
[3] IR.R. H. J. Bernstein and A. D. E. Pullin, Can. J. Chem. 30, 963 (1952).
[4] IR.R. K. S. Pitzer and J. L. Hollenberg, J. Amer. Chem. Soc. 76, 1493 (1954).
[5] Th. J. M. Dowling, J. Chem. Phys. 25, 284 (1956).
[6] Th. Y. Alaki and T. Shimanouchi, unpublished.

78
Molecule: trans-l,2-Dichloroethylene-di CHC1CDC1 No. 133
Symmetry C a Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Liquid)
a' Vl CH stretch 3087 C 3087 S 3074 M
V2 CD stretch 2310 C 2310 S 2304 M
vz CC stretch 1574 D 1574 W 1574 S
(liquid)
Vi CH bend 1241 C 1241 S 1238 S
V5 CD bend 963 C 963 VS 957 S
V6 CC1 stretch 823 C 825 VS 823 W
(liquid)
Vl CC1 stretch 775 B 775 VS 775 M
Vs CCC1 deform 348 C 348 VS
Vg CCC1 deform 245 E CF [6].
a VlQ CH bend 830 C 830 VS 834 W
Vu CD bend 660 B 660 S 659 W
V12 Torsion 224 E CF [5, 6].

References
See No. 132.

Molecule: trans-l,2-Dichloroethylene-d2 CDC1CDC1 No. 134

Symmetry C 2h Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas) (Liquid)
ag Vi CD stretch 2325 C ia 2325 S
V2 CC stretch 1570 C ia 1570 S
Vs CD bend 992 C ia 992 S
Vi CC1 stretch 765 C ia 765 M
Vh CCC1 deform 346 C ia 346 S
flu ve CD bend 660 B 660 S ia
Vj Torsion 221 E ia CF [5, 6].
b0 Vs CD bend. . 657 C ia 657 M
bu vg CD stretch 2290 C 2290 S ia
vio CD bend 916 C 916 VS ia
Vll CC1 stretch 791 C 791 VS ia
V 12 CCC1 deform 240 E ia CF [6].

References
See No. 132.

79
Molecule: cis-l,2-Dichloroethylene CHC1CHC1 No. 135
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l

(Gas) (Liquid)
ai Vi CH stretch 3077 C 3077
V2 CC stretch 1587 C 1590 S 1587 S, p
(liquid)
vz CH bend 1179 C 1183 W 1179 S, p
(liquid)
Vi CC1 stretch 711 C 714 S 711 S, p
(liquid)
Ve. (JCCl deform 173 C 173 S, p
a2 V6 CH bend 876 C ia 876 W, dp
Vl Torsion 406 C ia 406 S, dp
bi V8 CH stretch 3072 C 3072
VQ CH bend 1303 C 1303
^10 CC1 stretch 857 B 857
Vn CCC1 deform 571 B 571 563 M, dp
b2 V12 CH bend 697 B 697

References
See No. 132.

Molecule: cis-l,2-Dichloroethylene-di CHC1CDC1 No. 136

Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l
(Gas) (Liquid)
a' Vl CH stretch 3076 C 3076 S 3078 VS
(liquid)
V2 CD stretch 2306 C 2306 S 2299 VS
vz CC stretch 1562 C 1562 S 1553 S
Vi CH bend 1253 C 1253 VS 1245 M
V5 CD bend 957 C 957 VS 950 M
vz CC1 stretch 788 B 788 VS 781 W
Vl CC1 stretch 711 C 711 VS 703 VS
V8 CC1 bend 558 C 558 S 561 S
Vg CC1 bend 175 D 175 VS
a" VlQ CH bend 822 C 822 VS 817 W
vu CD bend 589 C 589 VS 590 W
V\2 Torsion 387 C 387 S

References
See No. 132.

80
Molecule: cis-l,2-Dichloroethylene-d 2 CDC1CDC1 No. 137
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ 1

(Gas) (Liquid)
ax V\ CD stretch 2325 C 2325 S
V2 CC stretch 1575 C 1575 S 1570 S
Vz CD bend 850 C 850 M
Vi CC1 stretch 700 C 700 S 689 S
v§ CCC1 deform 171 C 171 S
d2 Vq CD bend 686 E ia CF [6].
Vi Torsion 368 C ia 368 M
bx V& CD stretch 2280 B 2280 2280 S
v$ CD bend 1051 B 1051 1040 VS
Vxo CC1 stretch 766 B 766 761 VS
Vxx CCC1 deform 558 C 558 S
b2 VX2 CD bend 540 C 540 S

References
See No. 132.

Molecule: trans-l,2-Dichloro-l,2-difluoroethylene CC1FCC1F No. 138

Symmetry C 2h Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Liquid)
dg Vx CC stretch 1707 C ia 1707 VS, p
V2 CF stretch 1186 C ia 1186 W, p
vz CC1 stretch 632 C ia 632 M, p
Vi CF bend 425 C ia 425 M, p
vz CC1 bend 288 C ia 288 M, p
du V6 CFC1 wag 333 C 333 M ia
V’j Torsion 140 D ia CF [2].
bg V8 CFC1 wag 529 C ia 529 M, dp
bu V9 CF stretch 1190 E / 1214 VS \ ia FR (l>5 + Z^io).

\ 1167 VS /
vxo CC1 stretch 892 B 892 VS ia
vxx CF bend 426 C 426 M ia
VX2 CC1 bend 175 C 175 M ia

References
[1] IR.R. D. E. Mann and E. K. Plyler, J. Chem. Phys. 26, 773 (1957).
[2] Th. D. E. Mann, L. Fano, J. H. Meal, and T. Shimanouchi, J. Chem. Phys. 27, 51 (1957).

81
Molecule: 1,1-Dichloroethylene CH CCI
2 2 No. 139
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm~ 1

(Gas) (Liquid)
«i Vi CH 2s-stretch 3035 D a
3035 W 3035 VS, p
V2 CC stretch 1627 C 1627 VS 1616 VS, p
V3 CH 2 scis ... 1400 C 1400 M 1391 M, p
V4 CCI 2 s-stretch 603 C 603 VS 601 VS, p
v& CC1 2 scis 299 C 299 W 299 S, p
0-2 V6 Torsion 686 D ia 686 M, dp
Vi CH 2 a-stretch 3130 D a
3130 W 3130 S, dp
Vs CH 2 rock 1095 C 1095 VS 1088VW
V9 CCI 2 a-stretch 800 B 800 VS 788 M, dp
Vio CCI 2 rock 372 C 372 M 375 S, dp
&2 Vu CH 2 wag 875 B 875 S 874W
V 12 CCI 2 wag 460 B 460 S 458 M, dp

a CCI4 solution.

References
[1] IR. H. W. Thompson and P. Torkington, Proc. Roy. Soc. (London), Ser. A, 184, 21 (1945).
|2] R. P. Joyner and G. Glocker, J. Chem. Phys. 20, 302 (1952).
|3] IR.Th. T. Shimanouchi and S. Shimizu, unpublished.

Molecule: 1,1-Dichloroethylene-di CHDCCL No. 140

Symmetry C a Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l

(Gas)
a' Vi CH stretch 3082 D a
3082 W
V2 CD stretch 2288 D a
2288 W
vz CC stretch 1585 C 1585 S
Vi CHD scis 1280 C 1280 M
Vh CHD rock 999 C 999 VS
V6 CCI 2 a-stretch 741 C 741 S
Vi CCI 2 s-stretch 590 C 590 VS
Vs CC1 2 rock 348 C 348 W
Vg CCI 2 scis 306 E CF [1].
a" Vio CHD wag 819 B 819 S
vn Torsion 555 C 555 W
Vl2 CC1 2 wag 444 B 444 M
CCb solution.

Reference
[1] IR.Th. T. Shimanouchi and S. Shimizu, unpublished.

82
Molecule: l,l-Dichloroethylene-d 2 CD CCI
2 2 No. 141
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ 1
(Gas)
d vi CD 2 s-stretch 2262 D a
2262 W
V2 CC stretch 1565 C 1565 VS
V3 CD 2 scis 1039 E CF [1].
VA CCI 2 s-stretch 580 C 580 YS
V5 CC1 2 scis 305 E CF [ 1 ].
a2 V6 Torsion 488 E ia CF [
1 ].
&i Vl CD 2 a-stretch 2380 D a
2380 W
V8 CD 2 rock 998 C 998 YS
V9 CC1 2 a-stretch 697 C 697 S SF („ n ).
via CClo rock 327 C 327 M
62 vn CD 2 wag 697 C 697 S SF (v 9 ).
V 12 CC1 2 wag 439 B 439 S

a
CCI4 solution.

Reference
[1] IR.Th. T. Shimanouchi and S. Shimizu, unpublished.

Molecule: 1,1-Dichloro 2,2-difluoroethylene CF CC1

2 2 No. 142
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l

(Gas) (Liquid)
Oi Vl CC stretch 1749 B 1749 YS 1738.8 S
V2 CF stretch 1032 B 1032 YS 1027.6 M
V3 CC1 stretch 622 C 622 M 623.0 S
V4 CF 2 scis 434 C 434 433.8 VS
Vh CC1 2 scis 258 C 258 S 258 VS
02 V6 Torsion 167 D 167 VW
61 Vl CF stretch 1327 B 1327 YS 1313 VW
V8 CC1 stretch 989 B 989 YS 986 YW
V9 CF 2 rock 459 C 459 VW 454 W
Vio CClo rock 192 C 192 187.8 W
62 V 11 CF wag
2 564 C 564 S 560.8 YS
V 12 CCI 2 wag 323 C 323 W
References
[1] IR.R. J.R. Nielsen and H. H. Claassen, J. Chem. Phys. 18, 485 (1950).
[2] IR. D. E. Mann and E. K. Plyler, J. Chem. Phys. 23, 1989 (1955).
[3] Th. D. E. Mann, L. Fano, J. H. Meal, and T. Shimanouchi, J. Chem. Phys. 27, 51 (1957).

83
Molecule: Methylcyanide CH CN3 No. 143
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Gas) (Liquid)
Ml v\ Cll 3 8-stretch 2954 A 2954.1 M 2942 VS
V2 CN stretch 2267 A 2266.5 M 2249 S
V3 CH 3 8-deform 1385 C 1376 M OC (r 3 -4- Vi).
V\ CG stretch 920 A 920.2 S 918 S
e Vb CII 3 d -stretch 3009 A 3009.2 S 2999 S
vn CH 3 d -deform 1448 D 1447.9 S 1440 M, b I R {y^ + vs).
Vi CII 3 rock 1041 A 1040.8 M
vs CCN bend 362 B 362 S 380 S

References
[1] R. A. Dadieu, Monatsh. Chem. 57, 437 (1931).
[2 ]
R. A. W. Reitz; and R. Skrabel, Monatsh. Chem. 70, 398 (1937).
[3] IR.R P. Venkateswarlu, J. Chem. Phys. 19, 293 (1951).
[4] IR.R H. W. Thompson and R. L. Williams, Trans Faraday Soc. 48, 502 (1952).
[5] IR. F. W. Parker, A. H. Nielsen, and W. II. Fletcher, J. Mol. Spectrosc. 1, 107 (1957).
[6] IR. I. Nakagawa and T. Shimanouchi, Spectrochim. Acta 18, 513 (1962).

[71 Th. J. L. Duncan, Spectrochim. Acta 20, I J97 (1964).

[8] Th. G. Amat and If. H. Nielsen, Molecular Orbitals in Chemistry, Physics and Biology p. 293 (Academic Press,
New York, 1964).
[9] IR. G. Gauffre and G. Amat, Symposium on Molecular Structure and Spectroscopy, B9, Columbus, Ohio, 1970.
[10] IR. II. Matsuura, Bull. Chem. Soc. Japan 44, 2379 (1971).

Molecule: Methyleyanide-d 3 CD CN
3 No. 144
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

crn~ l cmr 1

(Gas) (Liquid)
ai Vi CD 3s-stretch 2126 A 2125.6 2112 S
V2 (JIN stretch 2278 A 2277.6 2258 S
vs CD 3 s-deform 1110 B 1110 1103 W
Vi CC stretch 831 A 831.3 834 W
e Vb CD 3 d -stretch 2257 A 2256.6 2258 S
Vb CD d-deform
3 1046 A 1046.4 1041 W
V7 CD rock
3 847 A 846.6
vs CCN bend 331 B 331.2 348 M
References
[1] IR.R. J. C. Evans and IT. J. Bernstein, Can. J. Chem. 33, 1746 (1955).
[2] IR. W. II. Fletcher and C. S. Shoup, Proceedings of International Symposium on Molecular Structure and Spectro-
scopy C 204 (Tokyo, 1962).
[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

84
Molecule: Methyl isocyanide CH NC
3 No. 145
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm -1
(Gas) (Liquid)
ai Vl CH s-stretch
3 2966 B 2965.8 M 2951 S
Vl NC stretch 2166 B 2166.0 M 2161 S
vz CH s-deform
3 1429 D 1429 1414 M
Vi CN stretch 945 B 944.6 M 928 M
e v& CH d-stretch
3 3014 B 3014.3 S 3002 W
V6 CH d-deform
3 1467 B 1466.9 S 1456 W
Vl CH rock
3 1129 B 1129.3 S
V8 CNC bend 263 C 263 W 290 S

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR. H. W. Thompson and R. L. Williams, Trans. Faraday Soc. 48, 502 (1952).
[3] IR. R. L. Williams, J. Chem. Phys. 25, 656 (1956).
[4] Th. W. H. Fletcher and C. S. Shoup, Proceedings of the International Symposium on Molecular Structure and Spec
troscopy, C204 (Tokyo, 1962).
[5] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

Molecule: Methyl isocyanide-d 3 CD NC3 No. 146

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ 1
cm -1
(Gas)
Ol Vi CD s-stretch
3 2251 B 2250.6 W
Vi NC stretch 2165 B 2165.0 W
v3 CD s-deform
3 1117 B 1117.4 W
Vi CN stretch 877 B 876.7 M
e Vz CD d-stretch
3 2263 B 2262.9 S
v& CD d-deform
3 1058 B 1058.2 S
Vi CD rock
3 900 B 900.1 S
Vg CNC bend 249 C OC {yi + vz)

References
[1] IR. J. G. Mottern and W. H. Fletcher, Spectrochim. Acta 18, 995 (1962).
[2] IR.Th. W. H. Fletcher and C. S. Shoup, Proceedings of the International Symposium on Molecular Structure and Spec-
troscopy, C204 (Tokyo, 1962).
[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

85
Molecule: 1,2,5-Oxadiazole CHN02 2 2 No. 147
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Liquid)
ai v\ C1I stretch 3140 C 3140 VW 3144 VS, p
V2 ip-Ring If 1418 B 1418 S 1422 VS, p
Vi ip-Ring III 1316 B 1316 M 1315 VS, p
Vi CH ip-bend 1038 D 1039 sh 1038 W, p
vs ip-Ring IV 1006 B 1006 S 998 M, p
vs ip-Ring VII 872 C 872 S 864 M, p
CL 2 V7 CH op-bend 824 D ia, 824 sh 824 VW, dp
(liquid)
vs op-Ring I 635 E ia OC (2v s , Vi +
Vs, Vs + V 12 ).
6i vs Cl I stretch 3133 D 3133 sh
(liquid)
Vio ip- Ring I 1546 D 1546 VW
(liquid)
Vll CII ip-bend 1177 B 1177 M 1172 VW, dp
V12 ip-Ring V 952 B 952 S 951 W, dp
V13 ip-Ring VI 889 B 889 S
b2 Vli CII op-bend 839 B 839 VS
vis op-Ring
r b II 631 B 631 W 626 VW, dp

Reference
[1] IR.R. G. Sbrana, M. Ginanneschi, and M. P. Marzocchi, Spectrochim. Acta 23A, 1757 (1967).

Molecule: Silylacetylene SiH 3 CCH No. 148

Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas)
a\ Vl CII stretch 3311 B 3311.4 M
V2 Si II 3 8-stretcli 2192 B 2192.4 VS
Vi CC stretch 2055 B 2054.9 S
Vi Sill 3 s-deform 935 B 935.3 VS
vs SiC stretch 659 D a
659 S
e vs Sill 3 d -stretch 2193 A 2192.9 VS
V'l Sill 3 d-deform 946 D a
946.4 VS
vs Sill 3 rock 685 D a
685.4 VS
vs CH bend 668 D a
668 VS
vio SiCC deform 220 E 220

a These frequencies are taken from ref. 1. The band centers of vt, j>g, and V 9 given in ref. 2 are different from the values
listed in this table by 10-20 cm -1 due to the different assignment of the vibration-rotation lines.
,

References
[1] IR. E. A. V. Ebsworth, S. G. Frankiss, and W. J. Jones, J. Mol. Spectrosc. 13, 9 (1964).
[2] IR. R. B. Reeves, R. E. Wilde, and D. W. Robinson, J. Chem. Phys. 40, 125 (1964).

86
Molecule: Ethylene oxide CH0
2 4 No. 149
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Liquid)
ai vi (JH 2 s-stretch 3006 C 3006 S 3005 S, p
V2 CH 2 scis 1498 B 1498 W 1490 W, p
Vz Ring stretch 1271 B 1271 S 1266 S, p
V\ CH 2 wag 1120 D 1118 W 1120 M, p
(CS 2 soln.)
vs Ring deform 877 B 877 VS 867 M, dp
a2 vs CH> a-stretch 3063 D ia 3063 W, dp OV (v 13 ).
V7 CH 2 twist 1300 E ia
Vg CH 2 rock 860 E ia
bi V9 CH 2 s-stretch 3006 C 3006 S 3005 S, p OV (n).
VlO CH 2 scis 1472 B 1472 W
Vll CHo wag 1151 D 1151 M 1150 W, dp
Vl2 Ring deform 892 D 892 VS
b2 VIZ CHo a-stretch 3065 B 3065 S 3063 W, dp
vu CHo twist 1142 D 1142 M 1150 W, dp
VIS CH 2 rock 822 B 822 M 807 M, dp

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and
references cited there#
[2] IR.Th. Hs. H. Giinthard, B. Messikommer, and M. Kohler, Helv. Chim. Acta 33, 1809 (1950).
[3] IR.R. H. W. Thompson and W. T. Cave, Trans. Faraday Soc. 47, 946 (1951).
[4] IR. R. C. Lord and B. Nolin, J. Chem. Phys. 24, 656 (1956).
[5] IR.R. W. J. Potts, Spectrochim. Acta 21, 511 (1965).

87
Molecule: Ethylene oxide-d 4 CD0 2 4 No. 150
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm-1
(Gas) (Liquid)
ai V1 GD 2 s-stretch 2204 C 2204 S
V2 CD 2 scis 1311 C 1311 M 1301 VS
VZ Ring stretch 1013 C 1014 W 1013 S
Vi CD 2 wag 970 C 970 VS 952 M
Vs Ring deform 755 C 755 VS 755 M
a2 V6 CD 2 a-stretch 2250 D ia 2250 W
V7 CD 2 twist 1083 D ia 1083 VW
V8 CD 2 rock 581 D ia 581 W
bi V9 CD 2 s-stretch 2174 C 2174 VS 2157 M
V10 CD 2 scis 1145 D 1145 V¥
V 11 CD 2 wag 952 D 952 M
V\ 2 Ring deform 809 C 809 S 786 M
b2 V\z CD 2 a-stretch 2317 C 2317 VS 2319 S
Vii CD 2 twist 896 C 896 S 896 W
Vis CD 2 rock 577 C 577 W
References
[1] IR. C. W. Arnold and F. A. Matsen, Bull. Amer. Phys. Soc. 29, 8 (1954).
[2] IR.R. R. C. Lord and B. Nolin, J. Chem. Phys. 24, 656 (1956).

88
Molecule: Acetaldehyde CH CHO
3 No. 151
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

(Gas) (Liquid)
a' V\ CH 3d-stretch 3005 C 3005 M 3001W
l>2 CH 3s-stretch 2917 D 2917 S, p
vs CH stretch 2822 C 2822 M 2843 W, p
Vi CO stretch 1743C 1743 VS 1714 S, p
Vi CH 3 d-deform 1441C 1441 S 1426 S
Vi CH bend 1400C 1400 S 1391 S
Vi CH 3 s -deform 1352C 1352 S 1342M
Vs CC stretch 1113C 1113 S 1109 M, p
V9 CH rock
3 919C 919 M 911M
VlO CCO deform 509C 509 S 512 S, p
a" Vu CH d-stretch
3 2967 C 2967 M 2964W
V12 CH d-deform
3 1420 C 1420 S 1426 S, dp
V13 CH rock
3 867 C 867 M 885M
V14 CH bend 763 C 763 W 767 M, dp
V15 Torsion 150 C 150 W MW: 150 (A),
148 (E) [2].

References
[1] IR.R. J. C. Evans and H. J. Bernstein, Can. J. Chem. 34, 1084 (1956).
[2] MW. D. R. Herschbach, J. Chem. Phys. 31, 91 (1959).
[3] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 19, 389 (1963).
[4] IR.R.Th. P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966).

89
Molecule : Acetaldehyde-di CH CDO
3 No. 152
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Liquid)
a' V\ CH 3 d-stretch 3028 C 3028 M 2998W
V2 CH 3 s-stretch 2917 D 2917 S, p
Vz CD stretch 2071 C 2071 W 2097 W, p
V\ CO stretch 1743 C 1743 VS 1702 S, p
Vb CH 3 d-deform 1442 C 1442 S 1426 S
Vb CD bend 1109 C 1109 S 1111 S, p
V7 CD 3 s-deform 1353 C 1353 S 1343M
vs CC stretch 1043 C 1043 W 1080W
V9 CH 3 rock 849 C 849 M 858M
Vio CCO deform 500 C 500 S 505 M, p
a" V 11 CH 3 d-stretch 2970 C 2970 M 2965W
V12 CH 3 d-deform 1420 C 1420 S 1426 S
viz CH 3 rock 802 C 802 W 820 W, sh
vu CD bend 668 C 668 W 674 W, dp
vib Torsion 145 D 145

References
[1] IR.R. J. C. Evans and H. J. Bernstein, Can. J. Chem. 34, 1084 (1956).
[2] IR.R.Th. P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966).

90
Molecule: Acetaldehyde-cU CD CDO
3 No. 153
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value 0 Infrared Raman Comments
frequency

cm~ l
cm-1
(Gas) (Liquid)
a' Vl CD 3d-stretch 2265 C 2265 W
V2 CD 3s-stretch 2130 C 2130 W 2128
vz CD stretch 2060 C 2060 M 2072
Vi CO stretch 1737 C 1737 VS 1706
V5 CD 3 d-deform 1045 C 1045 M 1090
V6 CD bend 938 C 938 M
Vl CD 3 s-deform 1028 C 1028 M 1024 SF (v u ).
V8 CC stretch 1151 C 1151 S 1153
V9 CD rock
3 747 C 747 W 762
Vio CCO deform 436 C 436 S 422.4
a Vu CD d-stretch
3 2225 C 2225 W
V12 CD d-deform
3 1028 C 1028 M 1024 SF fa).
viz CD rock
3 573 C 573 W
^14 CD bend 670 D CF [5].

vn Torsion 116 C 116 W MW [3].

References
[1] R. R. W. Wood, Chem. Phys. 4, 536 (1936).
J.
[2] IR.R. J. Carrell J. Chem. Phys. 11, 230 (1943).
Morris,
[3] MW. D. R. Herschbach, J. Chem. Phys. 31, 91 (1959).
[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 19, 389 (1963).
[5] IR.R.Th. P. Cossee and J. H. Schactschneider, J. Chem. Phys. 44, 97 (1966).

91
Molecule: Ethane CH CH
3 3 No. 154
Symmetry D 3d Symmetry number 6 = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cmr 1

(Gas) (Gas)
Qi 0 V\ CH3 s-stretch 2954 B ia 2953.7
V2 CH 3 s-deform 1388 B ia 1388.4
V3 CG stretch 995 A ia 994.8
aiu V\ Torsion 289 B 289 ia
®2u Vb CH3 s-stretch 2896 B 2895.8 ia
V6 CH3 s-deform 1379 A 1379.2 ia
Vl CH3 d -stretch 2969 A ia 2968.7
va CH3 d -deform 1468 A ia 1468.1
CH3 rock 1190 E ia OG [2, 3].
€u ^10 CH3 d-stretch 2985 A 2985.4 ia
vw GH 3 d-deform 1469 C 1469 ia FR (i> 4 + vn).
V 12 CH 3 rock 822 A 821.6 ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
ences cited there.
[2] IR. L. G. Smith, J. Chem. Phys. 17, 139 (1949).
[3] IR. G. E. Hansen and D. M. Dennison, J. Chem. Phys. 20, 313 (1952).
[4] R. J. Romanko, T. Feldman, and H. L. Welsh, Can. J. Phys. 33, 588 (1955).
[5] IR.R. R. Van Riet, Bull. Roy. Acad. Belg. 1955, 188.
[6] R. D. W. Lepard, D. E. Shaw, and H. L. Welsh, Can. J. Phys. 44, 2353 (1966).
[7] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).
[8] IR. A. R. H. Cole, W. J. Lafferty, and R. J. Thibault, J. Mol. Spectrosc. 29, 365 (1969).
[9] IR. I. Nakagawa and T. Shimanouchi, J. Mol. Spectrosc. 39, 255 (1971).

92
Molecule: Ethane-d 3 CH CD 3 3 No. 155
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm-1
(Gas) (Gas)
eti V\ CH 3 s-stretch 2912 E /2955.1 S 2955.5 \FR (2vg).
12897.4 S 2898.2 I
V2 CD 3 s-stretch 2098 E 12139.6 S \ FR (2„u).
\2089.7 S /
Vi CH 3 s -deform 1387 B 1386.6 W
Vi CD 3 s -deform 1122 B 1122.0 W
Vi CC stretch 904 A 903.8 YW 904.7
0-2 Vti Torsion 253 B 253 YW
e v-i CH 3 d-stretch 2977 D 2976.5 S 2976.6
v% CD 3 d-stretch 2240 E 2240 S
V>) CH 3 d-deform 1471 A 1471.1 M
^10 CH 3 rock 1115 B 1115.0 W
I'll CD 3 d-deform 1066 B 1065.7 M 1062.6
Vl2 CD 3 rock 678 A 678.4 M
References
[1] IR. R. Van Riet, Ann. Soc. Sci. Bruxelles, Ser. I, 71, 102 (1957).
[2] R. D. E. Shaw and H. L. Welsh, Can. J. Phys. 45, 3823 (1967).
[3] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).
[4] IR.Th. I. Nakagawa and T. Shimanouchi, J. Mol. Spectrosc. 39, 255 (1971).

93
Molecule: Ethane-d 6 CD CD 3 3 No. 156
Symmetry D 3 <i Symmetry number d = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1
(Gas) (Gas)
ai 0 Vl CD 3 s -stretch 2083 B ia 2083.0
V2 CD 3 s-deform 1155 A ia 1154.5
V3 CC stretch 843 A ia 843.0
Cllu Vi Torsion 208 B 208 ia
®2 u V5 CD 3 s -stretch 2087 B 2087.4 ia
v& CD 3 s-deform 1077 B 1077.1 ia
e0 V7 CD 3 d -stretch 2226 A ia 2225.6
V8 CD 3 d-deform 1041 B ia 1041
V9 CD 3 rock 970 C ia 970
(liquid)
ea VlO CD 3 d-stretch 2235 B 2235 ia
Vll CD 3 d-deform 1081 B 1080.9 ia
Vl2 CD 3 rock 594 A 594.4 ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
ences cited there*
[2] IR. G. E. Hansen and D. M. Dennison, J. Chem. Phys. 20, 313 (1952).
[3] IR.R. R. Van Riet, Bull. Roy. Acad. Belg. 1955, 188.
[4] R. D. W. Lepard, D. M. C. Sweeny, and H. L. Welsh, Can. J. Phys. 40, 1567 (1962).
[5] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).
[6] IR I. Nakagawa and T. Shimanouchi, J. Mol. Spectrosc. 39, 255 (1971).

94
Molecule: Hexafluoroethane CF CF3 3 No. 157
Symmetry D 3d Symmetry number 6 = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm-1
(Gas) (Gas)
dig V\ CC stretch 1228 D ia 1228 OC. a
V2 CF 3 s-stretch 807 C ia 807 YS, p
vz CF 3 s -deform 348 C ia 348 W, p
&\u Vi Torsion 68 D ia ia CF[2]
(l2u Vo CF 3 s-stretch 1117 B 1117 VS ia
V6 CF 3 s -deform 714 B 714 YS ia
eg VI CF 3 d-stretch 1250 C ia 1250 YW, dp
V8 CF 3 d-deform 619 C ia 619 W, dp
J>9 CF 3 rock 372 C ia 372 W, dp
Gu J'lO CF 3 d-stretch 1251 B 1251 YS ia
Vn CF 3 d-deform 520 C 520 S ia
V\2 CF 3 rock 220 C 220 S ia

a Mean value of frequencies obtained from six combination bands [2],

References
[1] IR. D. E. Mann and E. K. Plyler, J. Chem. Phys. 21, 1116 (1953).
[2] IR.R. R. A. Carney, Y. A. Piotrowski, A. G. Meister, J. H. Braun, and F. F. Cleveland, J. Mol. Spectrosc. 7, 209 (1961).
[3] Th. T. Fujiyama and T. Shimanouchi, unpublished.

Molecule: Hexachloroethane CC1 3 CC1 3 No. 158

Symmetry D 3d Symmetry number 6 = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cmr 1

(Solid) (Solid)
d\g V\ CC stretch 975 C ia 975 YW, p
V2 CC1 3 s-stretch 431 C ia 431 YS, p
V'i CC1 3 s-deform 170 C ia 170 W
d\ V\ Torsion 61 D ia ia OC (v 4 +io, vi+vn).
d2u V5 CC1 3 s-stretch 675 C 675 S ia
vt CC1 3 s-deform 372 C 372 S ia
eQ V7 CC1 3 d-stretch 859 C ia 859 W
V8 CC1 3 d-deform 340 C ia 340 M
VQ CC1 3 rock 223 C ia 223 S
Qu VlO CC1 3 d-stretch 778 C 778 YS ia
Vn CC1 3 d-deform 271 C 271 S ia
Vl2 CC1 3 rock 114 C 114 W ia

References
[1] IR.R. R. A. Carney, E. A. Piotrowski, A. G. Meister, J. H. Braun, and F. F. Cleveland, J. Mol. Spectrosc. 7,

209 (1961).
[2] IR.R.Th. T. Fujiyama and T. Shimanouchi, unpublished.
 .

Molecule : Hexabromoethane CBr CBr

3 3 No. 159
Symmetry D 3d Symmetry number 6 = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm” 1
cm -1
(Solid) (Solid)
Og Vi CC stretch 940 C ia 940 M
V2 CBr 3 s-stretch 255 C ia 255 YS, p
v% CBr 3 s-deform 120 G ia 120 W
aui Vi Torsion 51 D ia ia OC (vi + V W + vu
, Vi )

®2m VS CBr 3 s-stretch 559 G 559 S ia

v& CBr 3 s-deform 254 C 254 S ia
eg V7 CBr 3 d-stretch 768 C ia 768 M, dp
vs CBr 3 d-deform 204 G ia 204 S, dp
Vq CBr 3 rock 139 C ia 139 M
6U Vio CBr 3 d-gtretch 656 C 656 YS ia
Vu CBr 3 d-deform 168 C 168 S ia
V 12 CBr 3 rock 82 C 82 M ia

References
See No. 158.

96
Molecule: 1,2-Dichloroethane CH C1CH C1 (trans form)
2 2 No. 160
Symmetry C 2h Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

(Gas) (Liquid)
ag Vi CH 2 s-stretch 2957 D ia 2957 (10) p
V2 CH 2 scis 1445 C ia 1445 (4b) dp
vz CH 2 wag 1304 C ia 1304 (6) p
Vi CC stretch 1052 C ia 1052 (4) p
V5 CC1 stretch 754 C ia 754 (10b) p
V6 CCC1 deform 300 C ia 300 (8) p
du V7 CH 2 a-stretch 3005 D 3005 W ia SF (gauche vi.
(liquid) gauche vu).
Vs, CH 2 twist 1123 B 1122.5 W ia
V9 CH rock
2 773 B 772.5 M ia
VlO Torsion 123 C 123 M ia
bg Vll CH 2 a-stretch 3005 D ia 3005 (8b) dp
Vl2 CH 2 twist 1264 C ia 1264 (3) dp
viz CH 2 rock 989 C ia 989 (2) p
bu Vli CH 2 s-stretch 2983 C 2983.3 M ia
viz CH 2 scis 1461 A 1460.6 S ia
vie CH 2 wag 1232 B 1232.3 S ia
vn CC1 stretch 728 C 728.3 VS ia
vis CCC1 deform 222 C 222.3 W ia

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer-
cnees cited there.
[2] IR.R. S. Mizushima, Y. Morino, I. Watanabe, T. Shimanouchi, and S. Yamaguchi, J. Chem. Phys. 17, 591 (1949).
[3] IR.R. John T. Neu and Wm. D. Gwinn, J. Chem. Phys. 18, 1642 (1950).
[4] IR.R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952).
[5] Th. I. Nakagawa and S. Mizushima, J. Chem. Phys. 21, 2195 (1953).
[6] IR. I. Ichishima, H. Kamiyama, T. Shimanouchi, and S. Mizushima, J. Chem. Phys. 29, 1190 (1958).
[7] IR. S. Mizushima, T. Shimanouchi, I. Ichishima, and H. Kamiyama, Revue Universelle des Mines 15, 447 (1959).

97
 A
1 1 l

Molecule: 1,2-lMchloroelhane GH2CICH2CI (gauche form) No. 161

Symmetry ('2 Symmetry number * 2 »J

Syrn. Approxima te Selected

specie* No. type of mode value of Infrared Kama n Comments
frequency

crn~ l cm~ l
(Can) (Liquid)
a Vi Cl 1
2 a-Htretch 3005 1) 3005 W 3005 (8b) dp SF (i/n, tranw 1/7).

(liquid )
v<l ( 1 1 1 , h-hI retell 2957 1) 2057 M 2057 (10) p SF(trans v\,
(liquid) tranH vu).
V'A Cl 1 2 Hein 1 433 C 1433 M 1420 (6) dp OV (vu).
(liquid)
Vi C 1 1 >/ w Uf' 1315 C 1315 W 1304 (6)
Vt, C 1 1 •, twist 1207 C 1207 (5) p
vn CC Htretch 1027 1) 1027 W 1.031 (2) dp
VI Cl 1 2 roek 948 H 047.7 M 043 (5) p
v* ( 11 stretch . .
669 ( 669 M 654 (8) p
v\> ( AA 11 deform 272 1) 272 VW 265 (5) [i

(liquid)
Vio Condon 125 (5b)
b V II CJI, a -stretch 3005 1) 3005 W 3005 (8b) dp SF (vi, tranH 1/7).

Vl2 Cl 2 s-stretch
1 2057 ( 1 2057.2 W
V\'A Cl 2 scis 1 1436 II 1436.3 W
vu Cl 2 wii(; 1 1202 II 1202.1 S
v\ r»
Cl 1 2 twist 1 146 1) 1146 VW 1 145 (3) dp
Vu ( 1
2 roek 890 ll 890.3 M 881 (4) dp
V\1 ( 1( 11 Hire tell 693 11 602.5 W 677 (6b) dp
VlH ( AA 11 deform 410 C 400.6 M 411 (5) dp

KeferciiooH

See No. 160.

98
Molecule: 1,2-Dibromoethane CH BrCH Br (trails form)
2 2 No. 162
Symmetry C 2h Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Liquid) (Liquid)
ag V\ CH 2 s-stretcli 2972 1) ia 2972 (10) p
Vi C 1 2 seis 1440 C ia 1440 (5) dp
V2 CH 2 wag 1255 C ia 1255 (10L>) p SF (yi 2 ).
V\ CC stretch 1053 C ia 1053 (9) dp
Vf, (^Rr stretch 660 C ia 660 (10b) p
V6 CCBr deform 190 C ia 190 (10) p
Cl xi Vl C1I 2 a-stretch 3037 1) 3037 S ia
v% CH 2 twist 1087 C 1087 M ia
C1I 2 rock 753 C 753 S ia
V10 Torsion 118 I) 118 132 (0)

bo V 11 (Jii 2 a-stretch 3013 D ia 3013 (4b) dp

V\2 C1I 2 twist 1255 C ia 1255 (10b) p SF (j/ 3 ).

vu CH 2 rock 933 C ia 933 (2) p

bu V\\ CII 2 s-stretch 2974 D 2974 S ia
V\b GH 2 scis 1 111 1) 1441 M ia
Vlb CII 2 wag 1 186 C 1186 VS 1 186 (0)
vn CBr slretcli 589 C 589 S ia
v\* CCBr deform 193 D 193 ia

References
[1] IR.R. S. Mizushima, Y. Morino, T. Watanahe, T. Shimanouchi, and S. Yamaguchi, J. Chem. 1’liys. 17, 591 (1949).
[2] IR.R. John T. Non and Wm. I). Gwinn, .1. Chem. Rhys. Ill, 1642 (1950).
[3] IR.R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952).
[4] IR. I. Ichishima, II. Kamiyama, T. Shimanouchi, and S. Mizushima, J. Chem. Rhys. 29, 190 (1958). 1

99
 '

Molecule: 1,2-Dibromoethane CH BrCH Br

2 2 (gauche form) No. 163
Symmetry C 2 Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ x

(Liquid) (Liquid)
a Vl CH 2 a -stretch 3005 D 3005 (5) SF (vn).
V2 CH 2 s-stretch 2953 D 2953 VS 2953 (8) p SF (vu).
vz CH 2 scis 1420 C 1420 M 1419 (3) dp SF (vn).
Vi CH 2 wag 1278 C 1278 M 1276 (3)
VZ CH 2 twist 1104 C 1104 M 1104 (1) dp SF (vn).
vz CC stretch 1019 C 1019 M 1019 (1)
V7 CH 2 rock 898 C 898 M 899 (3) p
V8 CBr stretch 550 C 550 M 551 (8)
Vg CCBr deform 231 C 231 (3) p
Torsion 91 D 91 (2b) dp
b Vll CH 2 a-stretch 3005 D 3005 (5) SF (vi).
V12 CH 2 s-stretch 2953 D 2953 VS 2953 (8) p SF M.
VIZ CH 2 scis 1420 C 1420 M 1419 (3) dp SF („ 3 ).
vn CH 2 wag 1245 C 1245 S 1243 (1)
viz CH 2 twist 1104 C 1104 W 1104 (1) dp SF (vz).
vu CH 2 rock 836 C 836 S 836 (2) dp
vn CBr stretch 589 C 589 S 583 (6b) dp
vis CCBr deform 355 C 355 355 (5) dp

References
See No. 162.

100
Molecule: l-Bromo-2-chloroethane CH ClCH Br
2 2 (trans form) No. 164
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

(Solid) (Liquid)
a' V\ CH 2 s-stretch 2960 D 2960 (lOvb) SF (i> 2
,
gauche
v3, gauche va)-
V2 (JH 2 s-stretch 2960 D 2960 (lOvb) SF (
1/
4
,
vauche
^ 3, gauche va).
V3 CH 2 scis 1446 D 1446 S
Va CH 2 scis 1444 C 1444 (3b)
V5 CH 2 wag 1284 C 1284 M 1284 (7) p
P6 CH 2 wag 1203 C 1203 S 1203 (3)
V7 CC stretch 1052 C 1056 M 1052 (4) dp
v% CC1 stretch 726 C 722 S 726 (10b) p
V9 CBr stretch 630 C 630 S 630 (9)
CCC1 deform 251 C 251 (10) p SF (gauche 1^ 17 ).

I'll CCBr deform 202 C 202.0 210 ( 2 b)

(CCI 4 soln.)
a" V\2 CH 2 a -stretch 3010 D 3010 (3vb) SF (Vn, ffauche v-i.

gauche v 2 ).
Vl3 CH 2 a-stretch 3010 D 3010 (3vb) SF ( M 9 gauche
1 , pi.
gauche v 2 ).
vn CH 2 twist 1259 C 1258 VW 1259 (3)
V15 CH 2 twist 1111 D 1111 M
VlG CH rock
2 961 C 961 VW 961 (lb)
Vn CH rock
2 763 D 763 M
I' 18 Torsion 123 C 123
(CCI 4 soln.)

References
[1] R. S. Mizushima, Y. Morino, Y. Miyahara, and M. Tomura, Sci. Pap. Inst. Phys. Chem. Res. Japan 39, 387 (1942).
[2] IR.R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952).
[3] IR. L. R. Blaine, J. Res. NBS 67C (Engr. and Instr.) No. 3, 207 (1963).

101
Molecule: l-Bromo-2-chloroethane CH ClCH Br
2 2 (gauche form) No. 165
Symmetry Ci Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ x
cmr 1

(Liquid) (Liquid)
a vi Cli 2 a -stretch 3010 D 3010 (3vb) SF (y 2 trans vu,
,

trans vn).
V2 GH 2 a-stretch 3010 D 3010 (3vb) SF (j/i, trans vn.
trans vn).
vz CH 2 s-stretch 2960 D 2960 (lOvb) SF (1/4, trans
trans vz).
Vi CH 2 s-stretch 2960 D 2960 (lOvb) SF (i» 3 trans vj,
,

trans vz).
V*> CH 2 scis 1428 D 1428 S 1421 (3b) OV 0 *).
V6 CI1 2 scis 1428 D 1428 S 1421 (3b) ov (,5).
V7 CJI 2 wag 1299 C 1299 S 1299 (1)
vs CH 2 wag 1260 C 1260 S 1259 (3)
CII 2 twist 1190 D 1190 M 1189 (2) p
VlO CH 2 twist 1127 G 1127 M 1128 (1) dp
vn CG stretch 1025 C 1025 M 1023 (1)
V\Z CH 2 rock 923 C 923 S 919 (3) p
viz CH 2 rock 856 C 856 S 852 (2)
Vli CC1 stretch 664 C 664 S 665 (6)
vn CBr stretch 571 C 571 S 568 (9) p
vn CCCl deform 385 C 385 (3) dp
vn CCBr deform 251 D 251 (10) SF (trans vio).
vis Torsion 107 D 107 (2b)

References
See No. 164.

102
Molecule : Fluoroethane CH CH F
3 2 No. 166
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm~ l
(Gas) (Liquid)
a vi CH 3 d-stretch 3003 D 3003 VS 2986 VS, dp OV (Vi2, Viz )•
V2 CH 2 s -stretch 2941 D 2941 2941 VS, p
vz CH 3 s -stretch 2915 D 2915 S 2921 M
V\ CH 2 scis 1479 C 1479 M 1480 W, b, dp
Vb CH 3 d-deform 1449 D 1449 S 1458 M, b, dp OV (v u ).
V6 CH 3 s -deform 1395 G 1395 S 1393 W, p
Vi CH 2 wag 1365 D 1365 M 1365 VW
(liquid)
vs CH 3 rock 1108 C 1108 YS 1103 S, p
V9 CC stretch 1048 D 1048 YS 1041 M, b, dp OV (viz).
VlO CF stretch 880 B 880 YS 873 VS, p
I'll CCF deform 415 C 415 419 W, p
a" Vl2 CH 2 a -stretch 3003 D 3003 YS 2986 VS, dp OV (n, viz).
VIZ CH 3 d-stretch 3003 D 3003 VS 2986 VS, dp OV (vu V 12 ).
Vli CH 3 d-deform 1449 D 1449 S 1458 M, b, dp OV (vz).
V15 CH 2 twist 1277 C 1277 1276 W, b,dp
Vl6 CH 3 rock 1048 D 1048 YS 1041 M, b, dp OV (*).
V\7 CH 2 rock 810 C 810 W 815 WV
vis T orsion 243 B 243

References
[1] IR.R. D. C. Smith, R. A. Saunders, J. Rud Nielsen, and E. E. Ferguson, J. Chem. Phys. 20, 847 (1952).
[2] IR. E. Catalano and K. S. Pitzer, J. Phys. Chem. 62, 873 (1958).
[3] IR. G. Sage and W. Klemperer, J. Chem. Phys. 39, 371 (1963).

103
Molecule: Chloroethane CH CH C1
3 2 No. 167
Symmetry C a Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cmr 1
(Gas) (liquid)
a' V\ CH 2 s -stretch 2967 D 2977 M 2967 M, p
(solid)
V2 CH 3 d-stretch 2946 C 2946 S 2934 M, p
vz CH 3 s -stretch 2881 C 2881 S 2883 W, p
Vi CH 3 d-deform 1463 D 1463 S
(solid)
Vh CH 2 scis 1448 D 1448 S 1453 M, dp OY (vu).
vz CH 3 s -deform 1385 C 1385 S 1383 W, dp
Vl CH 2 wag 1289 G 1289 YS 1283 W, p
Vz CH 3 rock 1081 D 1081 YW 1072 M, p
VQ GG stretch 974 D 974 YS 969 W, dp OY (* 16 ).
Vio CC stretch
1 677 G 677 YS 659 YS, p
vn CCC deform
1 336 C 336 M 337 S, p
a" Vl2 CH 2 a-stretch 3014 D 3014 YS 3013 W
Viz CH 3 d-stretch 2986 D 2986 YS 2978 W
Vli CH 3 d-deform 1448 D 1448 S 1453 M, dp OY (, 5 ).
Viz CH 2 twist 1251 D 1251 YW 1248 W, dp
Viz CH rock
3 974 D 974 YS 969 W, dp OV (v9 ).
vn CH rock
2 786 B 786 M
Vis Torsion 251 B 251 W MW: 251 [4].

References
[1] IR.R. L. W. Daasch, C. Y. Liang, and J. Rud Nielsen, J. Chem. Phys. 22, 1293 (1954).
[2] R. G. Allen and H. J. Bernstein, Can. J. Chem. 32, 1124 (1954).
[3] IR. R. N. Dixon, Spectrochim. Acta 9, 59 (1957).
[4] MW D. R. Lide, J. Chem. Phys. 30, 37 (1959).
[5] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 17, 857 (1961).
[6] IR. N. T. McDevitt, A. L. Rozek, F. F. Bentley, and A. D. Davidson, J. Chem. Phys. 42, 1173 (1965).
[7] IR. F. A. Miller and F. E. Kiviat, Spectrochim. Acta 25A, 1363 (1969).
[8] Th. A. B. Dempster and G. Zerbi, J. Mol. Spectrosc. 39, 1 (1971).

104
Molecule : Bromoethane CH CH Br
3 2 No. 168
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -i cm~ l

(G,as) (Liquid)
a’ v\ CH 3 d-stretch 2988 C 2988 S 2971 (2b) p OV (r 13 ).
V2 CH 2 s-stretch 2937 B 2936. 5 S 2924 (2) p
vz CH 3 s-stretch 2880 B 2879. 8 S
Vi CH 2 scis 1451 D 1451 M 1442 (2b) dp OV (v 5 , VU )•
Vh CH 3 d-deform 1451 D 1451 M 1442 (2b) dp OV (vi, V\i )
V6 CH 3 s-deform 1386 B 1386 M
V7 CH 2 wag 1252 E / 1258 YS 11248 (2b) p FR (j/ 9 + i^ii).

\1247 VS J
V8 CH 3 rock 1061 D 1061 vw 1069 (1) p
V9 CC stretch 964 B 964 s 960 (lb) dp OV (vn).
VlO CBr stretch 583 B 583 vs 560 (10) p
vu CCBr deform 290 B 290 s 292 (3) p
a" Vl2 CH 2 a-stretch 3018 B 3018 s
Vl3 CH 3 d-stretch 2988 C 2988 s 2971 (2b) p OV M.
Vli CH 3 d-deform 1451 D 1451 M 1442 (2b) dp OV („ r 4, 5 ).

Vl5 CH 2 twist 1248 E CF [71.

V16 CH rock
3 964 D 964 s 960 (lb) dp OV \v 9 ).
V17 CH rock
2 770 B 770 M
V18 Torsion 247 C 247 MW: 247 [5, 6].

References
[1] R. J. Wagner, Z. Phys. Chem. B40, 439 (1938).
[2] R. J. Wagner, Z. Phys. Chem. B45, 69 (1939).
[3] R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 50, 535 (1954).
[4] IR. R. N. Dixon, Spectrochim. Acta 9, 59 (1957).
[5] MW. D. R. Lide, J. Chem. Phys. 30, 37 (1959).
[6] MW. C. Flanagan and L. Pierce, J. Chem. Phys. 38, 2963 (1963).
[7] IR.Th. T. Shimanouchi and S. Takayama, unpublished.
[8] IR. N. T. McDevitt, A. L. Rozek, F. F. Bentley, and A. D. Davidson, J. Chem. Phys. 42, 1173 (1965).
[9] IR. S. Kinumaki and Y. Musha, unpublished.

105
Molecule: Ethylene imine CHN2 5 No. 169
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Liquid)
a' Vi NH stretch 3338 C 3338 W 3302 M, p
V2 CH 2 a -stretch 3079 D 3079 S 3059 M, dp OV (v u ).
V3 CH 2 s-stretch 3015 D 3015 S 2999 VS, p OV (v 12 ).
V4 CH 2 scis 1482 C 1482 W 1471 W, p
V5 Ring stretch 1211 C 1211 S 1212 VS, p
V6 CH 2 twist 1095 D 1095 S 1088 W, p
V7 CH 2 wag 1090 D 1090 S 1088 W, p
V8 NH bend 998 C 998 M 1028 W
V9 Ring deform 856 C 856 VS 855 M, dp
V10 CH 2 rock 773 C 773 S 787 W, dp
a" vu CH 2 a-stretch 3079 D 3079 S 3059 M, dp OV (v 2 ).
V12 CH 2 s-stretch 3015 D 3015 S 2999 VS, p OV (v 3 ).

Vl3 CH 2 scis 1463 C 1463 W 1452 W, dp

V14 CH 2 twist 1268 C 1268 M 1276 VW
V15 NH bend 1237 C 1237 M 1297 W, p
V16 CH 2 wag 1131 C 1131 M 1130 VW
vn Ring deform 904 C 904 S
V18 CH 2 rock 817 D 817 M, dp

References
[1] IR.R. H. W. Thompson and W. T. Cave, Trans. Faraday Soc. 47, 951 (1951).
[2] IR. H. T. Hoffman, Jr., G. E. Evans, and G. Glockler, J. Amer. Chem. Soc. 73, 3028 (1951).
[3] IR.R. W. J. Potts, Spectrochim. Acta 21, 511 (1965).

106
Molecule: Methyl formate HCOOCH 3 No. 170
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cm -1
(Gas) (Liquid)
a' Vi CH 3 d-stretch 3045 D 3045 M 3030 (3b)
V2 CH 3 s -stretch 2969 D 2969 S 2955 (10) p
V3 CH stretch 2943 D 2943 S
V4 C = 0 stretch 1754 C 1754 VS 1717 (5b) p
Vh CH 3 d-deform 1454 D 1454 W
(CChsoln.)
V6 CH 3 s-deform 1445 D 1445 M
VI CH bend 1371 D 1371 W 1379 (4b) p
V8 C-0 stretch 1207 C 1207 VS 1207 (0.5b)
V9 CH 3 rock 1166 D 1166 VS 1157 (lb)
VlO O-CH stretch3 925 C 925 S 912 (10) p
Vll OCO deform 767 C 767 M 765 (2)
V 12 COC deform 318 D 318 M
a" viz CH 3 d-stretch 3012 D 3012 M
Vu CH 3 d-deform 1443 E 1443 W 1440 (3b)
(CCI 4 soln.)
Viz CH 3 rock 1168 D 1168 M
vie CH bend 1032 C 1032 M 1030 (0.5)
V 17 C-0 torsion 332 D 332 M 332 (3b) p
vis CH 3 torsion 130 D 130 VW MW: 132 [3].

References
[1] R. K. W. F. Kohlrausch, Ramanspektren, p. 263 (Edwards Bros., Inc., Ann Arbor, 1945).
[2] IR.R. J. K. Wilmshurst, J. Mol. Spectrosc. 1, 201 (1957).
[3] MW. R. F. Curl, J. Chem. Phys. 30, 1529 (1959).
[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 17, 857 (1961).
[5] IR. H. Susi and T. Zell, Spectrochim. Acta 19, 1933 (1963).
[6] IR.Th. S. Ichikawa, K. Toriyama, and T. Shimanouchi, unpublished.

107
Molecule: Methyl formate-di DCOOCH 3 No. 171
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm -1
(Gas)
a' vi CH 3d-stretch 3041 C 3041 M
V2 CH 3s-stretch 2967 C 2967 S
vz CD stretch 2216 C 2216 S
Vi C= 0 stretch 1739 E / 1755
VS \ FR (2„ 16).
\ 1716 VS 1
V5 CH 3 d-deform 1448 E 1448 W
(CCI 4 soln.)
V6 CH 3 s-deform 1441 D 1441 M
V7 CD bend 1048 D 1048 M
V8 C— 0 stretch 1213 C 1213 VS
V9 CH 3 rock 1157 D 1157 VS
VlO O-CH stretch
3 878 C 878 S
vu OCO deform 762 C 762 M
"
V12 COC deform 315 E 315 M
a V13 CH 3 d-stretch 3007 D 3007 S
V14 CH 3 d-deform 1440 E 1440 W
(CCI 4 soln.)
^15 CH 3 rock 1164 E CF [2], OV (r 9 ).
^16 CD bend 870 E CF [2], OV (v 10).
V17 C-0 torsion 290 E 290 M
V18 CH 3 torsion 130 E CF [2].

References
[1] IR. H. Susi and T. Zell, Spectrochim. Acta 19, 1933 (1963).
[2] IR.Th. S. Ichikawa, K. Toriyama, and T. Shimanouchi, unpublished.

108
Molecule: Methyl formate-ch HCOOCD 3 No. 172
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l
(Gas)
a' V\ CD 3 d-stretch 2284 D 2284 M
V2 CD 3 s -stretch 2087 D 2087 M
vz CH stretch 2931 D 2931 S
Vi C = 0 stretch 1754 C 1754 YS
v§ CD 3
d -deform 1060 E 1060 W OY (v 14 ).
V6 CD 3 s -deform 1102 E 1102 S
V7 CH ip -bend 1368 D 1368 M
Vs C-0 stretch 1210 C 1210 YS
V9 CD 3 rock 985 D 985 M
VlO O-CD stretch
3 877 C 877 M
Vll OCO deform 714 C 714 M
Vl2 COC deform 297 E 297 M
a" Vl3 CD 3 d-stretch 2258 D 2258 M
^14 CD 3 d -deform 1060 E 1060 W OY
Vlo CD 3 rock 905 D 905 W
V 16 CH op-bend 1040 E 1040 W
Vl7 C-0 torsion 312 E 312 M
Vis CD 3 torsion 96 E CF [2].

References
See No. 171.

109
Molecule: Methyl formate-ch DCOOCD 3 No. 173
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cmr 1

(Gas)
a' vi CD 3 d-stretch 2291 D 2291 M
P2 CD 3 s -stretch 2100 D 2100 M
VZ CD stretch 2210 D 2210 S
V4 C = 0 stretch 1739 E /
1749 VS \ FR (2„ 16 ).
\ 1719 VS /
Vb CD 3 d-deform 1060 E 1060 W OV (v u).
Vf> CD 3 s -deform 1107 D 1107 S
V7 CD bend 1041 E 1041 W
VZ C-0 stretch 1203 D 1203 VS
V9 CD 3 rock 974 D 974 M
V \0 O-CD stretch
3 840 D 840 M
Vll OCO deform 708 D 708 M
Vl 2 COC deform 295 E 295 M
a" V\Z CD 3 d-stretch 2267 D 2267 M
I>14 CD 3 d-deform 1060 D 1060 W OY (, 4 ).
Vlb CD 3 rock 908 D 908 M
V\Z CD op-bend 870 D 870 W
vn C-0 torsion 280 D 280 M
viz CD 3 torsion 96 E GF [1].

Reference
[1] IR.Th. S. Ichikawa, K. Toriyama, and T. Shimanouchi, unpublished.

110
Molecule: Acetic acid CH COOH
3 No. 174
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm-1
(Gas)
a' Vl OH stretch 3583 B 3583 M
V2 CH 3 d-stretch 3051 B 3051 VW
Vz CH 3 s -stretch 2944 B 2944 VW
V\ C = 0 stretch 1788 B 1788 VS
Vz CH d-deform
3 1430 C 1430 sh SF (vu).
V6 CH s -deform
3 1382 B 1382 M
Vl OH bend 1264 B 1264 M
V8 C— 0 stretch 1182 B 1182 S
V9 CH 3 rock 989 B 989 M
V 10 CC stretch 847 B 847 W
V 11 OCO deform 657 B 657 S
V 12 CCO deform 581 B 581 M
a" Vis CH 3 d-stretch 2996 B 2996 VW
V 11 CH 3 d-deform 1430 C 1430 sh SF („ 5).
Viz CH 3 rock 1048 B 1048 W
VlZ C = 0 op-bend 642 B 642 S
vn C-0 torsion 534 B 534 M
vis CH 3 torsion 93 E CF [3].

References
[1] IR. W. Weltner, J. Amer. Chem. Soc. 77, 3941 (1955).
[2] IR. J.K. Wilmshurst, J. Chem. Phys. 25, 1171 (1956).
[3] IR. M. Haurie and A. Novak, J. Chim. Phys. 62, 137 (1965).
[4] IR. M. Ohara and T. Shimanouchi, unpublished.

Ill
 ' .

Molecule: Acetic acid-di CH3COOD No. 175

Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm-1
(Gas)
a V\ (JH 3 d-stretch 3039 B 3039 VW
V2 CH 3 s-stretch 2952 B 2952 VW
VS OD stretch 2642 B 2642 M
Vi C=0 stretch 1775 B 1775 VS
V5 CH 3 d-deform 1440 C 1440 sh . . SF („ 14 ).
V6 CH 3 s -deform 1383 B 1383 S
V7 C-0 stretch 1270 B 1270 S
vs CH 3 rock 990 D 990 sh
V9 OD bend 955 B 955 S
ViO CC stretch 840 B 840 W
V 11 OCO deform 609 B 609 M
V 12 CCO deform 543 B 543 M
a" Vl3 CH 3 d-stretch 2997 D 2997 VW
Vli CH 3 d-deform 1440 C 1440 sh . SF
Vlb CH 3 rock 1052 B 1052 W
VlG C = 0 ip -bend 603 B 603 M
Vl7 C-0 torsion 415 B 415 M
VIS CH 3 torsion 93 E CF [3].

References
See No. 174.

112
Molecule: Dimethylether CH3OCH3 No. 176
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cmr x
(Gas) (Liquid)
ai Vi CH 3 d-stretch 2996 B 2996 S 2989 S
V2 CH 3 s -stretch 2817 B 2817 S 2815 VS, p
vz CH 3 d-deform 1464 D 1464 M
Vi CH 3 s-deform 1452 D 1452 M 1452 S, dp
Vh CH 3 rock 1244 B 1244 W
V6 CO s-stretch 928 B 928 S 922 S, p
Vl COC deform 418 C 418 M 428 M, p
«2 Vs CH 3 d-stretch 2952 C ia 2952 S
Pg CH d-deform
3 1464 D ia SF (, 3 ).
Vio CH 3 rock 1150 C ia 1150 M, d
Vn Torsion 203 E ia CF [31.

h V12 CH 3 d-stretch 2996 B 2996 S 2989 S OV (vi).

VIZ CH 3 s-stretch 2817 B 2817 S 2815 VS, p ov m.
V14 CH 3 d-deform 1464 D 1464 M OV (vs).
V15 CH 3 s-deform 1452 D 1452 M 1452 S, dp OV M.
PlQ CH 3 rock 1227 C 1227 W
Vl7 CO a-stretch 1102 B 1102 VS 1104 M, dp
b2 vis CH 3 d-stretch 2925 B 2925 S
p 19 CH d-deform
3 1464 D 1464 M ov (,3).
V 20 CH rock
3 1179 B 1179 VS 1170 sh
V 21 Torsion 242 C 242 W
References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] R. R. C. Taylor and G. L. Vidale, J. Chem. Phys. 26, 122 (1957).
[3] IR.R. Y. Kanazawa and K. Nukada, Bull. Chem. Soc. Japan 35, 612 (1962).
[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 18, 977 (1962).
[5] IR. J.-P. Perchard, M.-T. Forel, and M.-L. Josien, J. Chim. Phys. 61, 632 (1964).
[6] Th. T. Shimanouchi and M. Oka, unpublished.

113
 '

Molecule : Dimethyle ther-ds CH3OCD3 No. 177

Symmetry C a Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas)
a vi CH 3 d -stretch 2992 B 2992 S
V2 CH 3 s-stretch 2819 B 2819 S
vz CD 3 d-stretch 2244 B 2244 S
Vi CD 3 s-stretch 2058 B 2058 S
Vh CH 3 d-deform 1465 C 1465 M
V6 CH 3 s-deform 1453 C 1453 M
VI CH 3 rock 1212 B 1212 M
Vg CO a-stretch 1156 C 1156 VS SF (vn).
V9 CD 3 s-deform 1111 B 1111 S
V 10 CD 3 d-deform 1061 C 1061 M SF (, 18 ).
V 11 CD 3 rock 947 C 947 W
V 12 CO s-stretch 860 C 860 M
Viz COC deform 395 E CF [2].
a" Vli CH 3 d-stretch 2932 B 2932 S
vn CD 3 d-stretch 2189 B 2189 S
viz CH 3 d-deform 1462 D 1462 M
CH rock
3 1156 C 1156 VS SF (v8 ).
Viz CD 3 d-deform 1061 C 1061 M SF (,“
10 ).

V19 CD 3 rock 901 C 901 W

Torsion 227 E CF [
2 ].
V21 Torsion 164 E CF [2].

References
[1] IR. J.-P. Perchard, M.-T. Forel, and M.-L. Josien, J. Chim. Phys. 61, 632 (1964).
[2] Th. T. Shimanouchi and M. Oka, unpublished.

114
Molecule: Allene CH CCH
2 2 No. 178
Symmetry D 2d Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm-1
(Gas) (Gas)
ai J/ CH 2 s-stretch 3015 A 3015.0
V2 CH 2 scis 1443 A 1442 .

vz CC stretch 1073 A 1072.6

Vi CH 2 twist 865 C 865 865
(liquid)
b2 V5 CH 2s-stretch 3007 A 3006.7
V6 CC stretch 1957 C 1957 1960
(liquid)
V7 CH 2 scis 1398 C 1398 1421
(liquid)
e V8 CH a-stretch
2 3086 A 3085.5
V9 CH rock
2 999 A 999.1
V10 CH wag2 841 A 840.8
V\1 CCC deform 355 A 355.3

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR. C. H. Miller and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 200, 1 (1949).
[3] IR.R, R. C. Lord and P. Venkateswarlu, J. Chem. Phys. 20, 1237 (1952).
[4] IR. J. Overend and H. W. Thompson, J. Opt. Soc. Amer. 43, 1065 (1953).
[5] R. B. P. Stoicheff, Can. J. Phys. 33, 811 (1955).
[6] IR. K. N. Rao and E. D. Palik, J. Chem. Phys. 23, 2112 (1955).
[7] IR. J. Overend and H. W. Thompson, Trans. Faraday Soc. 52, 1295 (1956).
[8] IR. K. N. Rao, A. H. Nielsen, and W. H. Fletcher, J. Chem. Phys. 26, 1572 (1957).
[9] IR. K. N. Rao and E. D. Palik, J. Mol. Spectrosc. 1, 24 (1957).
[10] IR. J. Overend and B. L. Crawford, J. Chem. Phys. 29, 1002 (1958).
[11] R. S. Brodersen and E. H. Richardson, J. Mol. Spectrosc. 4, 439 (1960).
[12] IR. I. M. Mills, W. L. Smith, and J. L. Duncan, J. Mol. Spectrosc, 16, 349 (1965).
[13] IR. A. G. Maki and R. A. Toth, J. Mol. Spectrosc. 17, 136 (1965).

115
Molecule: Methylacetylene CH CCH
3 No. 179
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1

(Gas) (Liquid)
ai Vi CJti stretch 3334 C 3334 3305 M
V2 CH 3 s-stretch 2918 E / 2941 M \2941 VS, p FR ( i>2
4“ 2 ^ 7 ) [2].
\2881 /
V3 G=C stretch 2142 A 2142.2 M 2142 VS, p
V\ CH 3 s-deform 1382 D 1382 S, dp
Vh C-C stretch 931 C 930.7 W 930 S, p
(gas)
e V& CH d-stretch
3 3008 A 3008.3 M 2971 M
Vi CH d-deform
3 1452 B 1452 M 1448 M
V8 CH rock
3 1053 A 1052.5 W 1035 VW
V9 CH bend 633 C 633 S 643 S, dp
V10 CCC bend 328 C 328 W 336 VS, dp

References
[1] R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR. D. R. J. Boyd and H. W. Thompson, Trans. Faraday Soc. 48, 493 (1952).
[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

Molecule: Methylacetylene-di CH CCD

3 No. 180
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cmr 1

(Gas)
ai Vi CH 3 s-stretch 2920 E (2941.0 M 1 FR ( 2 ,7 ) [1].
\2881.0 M }
V2 CD stretch 2617 B 2616.8 S
vz C = C stretch 2060 C 2060.3W
V\ CH s-deform
3 1378 E 1378 W OV (vi).
Vb C-C stretch 886 E CF [1].
e Vz CH 3 d-stretch 3009 B 3008.9 M
Vi CH 3 deform 1454 B 1453.5 M
vs CH 3 rock 1051 B 1051.0 W
VQ CD bend 498 B 497.5 S
V10 CCC bend 314 B 314 M
References
[1] IR. R. J. Grisenthwaite and H. W. Thompson, Trans. Faraday Soc. 50, 212 (1954).
[2] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

116
Molecule : Methyl-d 3 -acetylene CD CCH3 No. 181
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cm-1
(Gas)
ai V\ CH stretch 3336 A 3335.8 S
Vi CD 3 s -stretch 2110 E f2121 0 . M \ FR ( i>2 + 2 ^7 ) [
2 ],
\2077.0 M /
VZ C=C stretch 2142 A 2142.0 M
Vi CD 3 s -deform 1115 B 1115 M
C— C stretch 830 B 830 W OV (, 8 ).
e vo CD 3 d-stretch 2235 A 2234.9 M
V7 CD d-deform
3 1048 A 1048.2 M
vs CD rock
3 835 A 835.4 W OY (v 5 ).
V9 CH bend 633 B 633 S
VlO CCC bend 305 B 304.5 M
References
[1] IR. M. T. Christensen and H. W. Thompson, Trans. Faraday Soc. 52, 1439 (1956).
[2] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

Molecule : Methylacetylene-cU CD CCD

3 No. 182
Symmetry C 3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cm~ l

(Gas)
aL Vl CD stretch 2616 A 2616.3 VS
V2 CD 3 s-stretch 2110 E (2121 M \ FR (V2 ~b 2vi) [2].
\2077 M /
vz C=C stretch 2008 A 2008.4W
Vi CD 3 s -deform 1110 A 1110.1M
Vo C— C stretch 810 E CF [1].
e V6 CD 3 d-stretch 2235 A 2234.8 M
Vl CD 3 d-deform 1048 A 1048.2 M
vs CD 3 rock 834 A 834.4 W
V9 CD bend 492 B 492 VS
VlO CCC bend 294 B 294 M
References
See No. 181.

117
 11

Molecule: Malononitrile NCCH CN

2 No. 183
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Commen ts
frequency

cm -1 cm~ l

(Liquid) (Liquid)
Vi CII 2 s -stretch 2935 C 2935 VS 2929 (5)
V2 CN s-strctch 2275 C 2275 M 2263 (7) SF (*).
Vs (J 1 2 scis 1395 C 1395 VS 1386 (4)
V4 CC s-strctch 890 C 890 S 892 (5)
V[> CCC deform 582 C 582 M 574 (3b)
J/0 CGN bend 167 C 167 (10)
a2 Vi Cl l 2 twist 1220 C ia, 1220 VW 1214 (3)
v$ CCN bend 367 C ia, 371 M 367 (10) SF (* lf ).
V9 CN a-stretch 2275 C 2275 M 2263 (7) SF („,).
VlO Cll 2 wag 1318 C 1318 W 1310 (2)
vn CC a-stretch 982 C 982 S 975 (1)
vn CCN bend 366 C 366 S 367 (10) SF (v s ).
fc 2 vn Cl 1 2 a-stretch 2968 C 2968 VS 2960 (1)
V\\ C 1 2 rock 933 C 933 M
vn CCN bend 337 C 337 S

References
[1] K. K. W. F. Kohlrausch and G. Prinz Ypsilanti, Z. Phys. Chem. B29, 274 (1935).
[2] IR.Th. F. Halverson and R. J. Francel, J. Chem. Phys. 17, 694 (1949).
[3] IR.R.Th. T. Fujiyama and T. Shimanouchi, Speclrochim. Acla 20, 829 (1964).

Molecule: Malononitrile-d 2 NCCD CN 2 No. 184

Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ 1
cmr 1

(Liquid) (D 2 0 soln.)
Oi V\ CI) 2 s -stretch 2146 C 2146 S 2146 (4)
V2 CN s-stretch 2272 C 2272 M 2273 (8) SF (v9 ).
Vs CD 2 scis 1037 C 1037 S 1033 (3)
Va CC s-stretch 858 C 858 M 854 (5)
Vs CCC deform 577 C 577 M 581 (2)
Vs CCN bend 163 C 163 (4)
u2 Vi CD twist 2 892 C ia, 892 VW 892 (1)
Vs CCN bend 356 C ia 356 (4) SF (vu).
bi Vs CIN a-stretch 2272 C M
2272 2273 (8) SF („,).
Via CD 2 wag 1153 C /
165 M
1 1162 (0.5)1 FR (vn "h via).
\ll42 M 1130 (0.5);
vn CC a-stretch 829 C 829 M 828 (1)
Vl2 CCN bend 356 C 356 S 356 (4) SF (vs).
b2 Vl3 Cl) 2 a-stretch 2230 C 2230 S 2228 (2)
Vu CD 2 rock 795 C 795 W
vn CCN bend 302 C 302 (1)

Reference
[1] IR.R.Th. T. Fujiyama and T. Shimanouchi, Spectrochim. Acta 20, 829 (1964).

118
Molecule Propenal CH CHCHO
2
a
No. 185
Symmetry C 8 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas)
a' Vl CH 2 a-stretch 3103 C 3103 M
V2 CH(/3) stretch 3028 D 3028 M
(solid)
vz CH s-stretch
2 3000 D 3000 M
Vi CH(a) stretch 2800 C 2800 S
Vh CO stretch 1724 C 1724 YS
V6 C=C stretch 1625 C 1625 M
Vi CH 2 scis 1420 C 1420 S
v& CH(«) ip-bend 1360 C 1360 M
V9 CH(j8) ip-bend 1275 C 1275 W
VlQ C-C stretch 1158 C 1158 S
Vll CH rock2 912 C 912 S
V12 CCO deform 564 C 564 M
VlZ CCC bend 327 C 327 M
a" Vl4 CH(/3) op-bend 993 B 993 S
V15 CH(a) op-bend 980 E CF [1,2].
V16 CH 2 wag 959 B 959 S
Vl7 CH 2twist 593 C 593 S
Vl8 CC torsion 157 C 157 M
a
Numbering of atoms: CY H2C^HC“H0.
References
[1] IR. J.C. D. Brand and D. G. Williamson, Disc. Faraday Soc. 35, 184 (1963).
[2] IR. R. K. Harris, Spectrochim. Acta 20, 1129 (1964).
Molecule: Cyclopropane CH 3 6 No. 186
Symmetry D 3h Symmetry number 6 = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ x cm -1
(Gas) (Gas)
a\ Vi CH 2 s-stretch 3038 C ia 3038 S, p
V2 CH 2 scis 1479 D ia / 1504 W, p \FR (2vu).
\1453 W, p 1
V3 Ring stretch 1188 C ia 1188 S, p
ax' V4 CH 2 twist 1126 D ia, ia.
1126 VW 1133
a2 Vb CH 2 wag 1070 D ia, ia OC (?5 + Vxo).
1075
(solid)
a2 " V6 CH 2 a-stretch 3103 C 3103 S ia
Vl CH 2 rock 854 C 854 S ia
e' V8 CH 2 s-stretch 3025 C 3025 VS 3020 VS, p
V9 CH 2 scis 1438 C 1438 M 1442 M, dp
VlO CH 2 wag 1029 C 1029 S 1023 VW
(liquid)
Vll Ring deform 866 C 866 VS 866 S, dp
e" Vl 2 CH 2 a-stretch 3082 C ia 3082 S, dp
viz CH 2 twist 1188 C ia 1188 M
V14 CH 2 rock 739 C ia 739 W, dp

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and
references cited there.
[2] IR.R. A. W. Baker and R. C. Lord, J. Chem. Phys. 23, 1636 (1955).
[3] IR.Th. Hs. H. Giinthard, R. C. Lord, and T. K. McCubbin, Jr., J. Chem. Phys. 25, 768 (1956).
[4] R. P. M. Mathai, G. G. Shepherd, and H. L. Welsh, Can. J. Phys. 34, 1448 (1956).
[5] IR. C. Brecher, E. Krikorian, J. Blanc, and R. S. Halford, J. Chem. Phys. 35, 1097 (1961).
[6] IR. J. L. Duncan and D. C. McKean, J. Mol. Spectrosc. 27, 117 (1968).

120
Molecule: Cyclopropane-d 6 CD 3 6 No. 187
Symmetry Dh3 Symmetry number d = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm~ l
(Gas) (Liquid)
ai V\ CD 2 s-stretch 2236 C ia 2236 VS, p
V2 CD 2 scis 1274 D ia 1274 S, p
v% Ring stretch 956 C ia 956 S, p
ai" VA CD 2 twist 800 D ia, ia CF [2].
800 V¥
_
0,2
/
Vi CD 2 wag 870 D ia, ia CF [2], OC
875 (^5 + I'll).
(solid)
02" V6 CD 2 a-stretch 2336 C 2336 VS ia
Vi CD 2 rock 614 C 614 W ia
e' V& CD 2 s-stretch 2211 C 2211 VS 2204 W, dp
V9 CD 2 scis 1072 C 1072 S 1068 W, dp
vio CD 2 wag 885 C 885 M 884 M, dp
V 11 Ring deform 717 C 717 VS 721 M, dp
e" V12 CD 2 a-stretch 2329 C ia 2329 S, p
vu CD 2 twist 940 E ia CF [2], OC
( 2 ^ 13 ).

via CD 2 rock 528 C ia 528 W, dp

References
[1] IR.R. A. W. Baker and R. C. Lord, J. Chem. Phys. 23, 1636 (1955).
[2] IR.Th. Hs. H. Giinthard, R. C. Lord, and T. K. McCubbin, Jr., J. Chem. Phys. 25, 768 (1956).
[3] IR. J. L. Duncan and D. C. McKean, J. Mol. Spectrosc. 27, 117 (1968).

121
Molecule: Ethylcyanide CH CH CN
3 2 No. 188
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cmr 1
(Liquid) (Liquid)
a' Vi CH 3 d-stretch 3001 C 3001 VS 2999 S OV (* 14).
V2 CH 2 s-stretch 2955 C 2955 VS 2949 VS, p
VZ CH 3 s-stretch 2900 C 2900 S 2898 S, p
V\ CN stretch 2254 C 2254 VS 2251 VS, p
Vb CH 3 d-deform 1465 C 1465 S 1466 VS, p SF ( vu ).
V6 CH 2 scis 1433 C 1433 S 1436 M, p
V7 CH 3 s-deform 1387 C 1387 M 1374 VW, p
V8 CH 2 wag 1319 C 1319 M 1322 W, p
Vg C-CN stretch 1077 C 1077 S 1078 M, p
vio CC stretch 1005 C 1005 M 1010 S, p
Vll CH 3 rock 836 C 836 W 838 S, p
Vl2 CCC deform 545 C 545 M 548 M, p
viz CCN bend 226 C 226 M 226 M, p
a" Vu CH d-stretch
3 3001 C 3001 VS 2999 S OV 0vi).
vib CH a-stretch
2 2849 C 2849 S 2850 M
vis CH d-deform
3 1465 C 1465 S 1466 VS, dp SF (, 6 ).
vn CH twist
2 1256 C 1256 VW 1270 VW, dp
CH rock
3 1022 E CF [2].
vig CH rock
2 786 C 786 M 784 VW, dp
V20 CCN bend 378 C 378 M 378 M, dp
V21 Torsion 222 C MW [2].

References
[1] IR.R. N. E. Duncan and G. J. Janz, J. Chem. Phys. 23, 434 (1955).
[2] MW. V. W. Laurie, J. Chem. Phys. 31, 1500 (1959).
[3] IR.R.Th. T. Fujiyama, Bull. Chem. Soc. Japan 44, 89 (1971).

122
Molecule : Acetone CH3COCH3 No. 189
Symmetry C2 V Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cmr 1

(Gas) (Liquid)
Ch Vl CH 3 d-stretch 3019 C 3018.5 S 3005.5 S SF („ 13 ).
V2 CH 3 s-stretch 2937 D 2937 S 2922 VS, p SF („ 14 ).
vz CO stretch 1731 C 1731 VS 1710.5 S, p
Vi CH 3 d-deform 1435 C 1435 S 1430 S
Vb CH 3 s -deform 1364 C 1363.5 VS 1356 W SF fa.).
CH 3 rock 1066 C 1066 M, p
vi CC stretch 777 C 777 W 787 VS, p
Vs CCC deform 385 C 385 W 393 W, dp
02 j/g CH3 d-stretch 2963 E ia CF [41.
Vio CH3 d-deform 1426 E ia CF [4].
V11 CH3 rock 877 E ia CF [4].
V12 Torsion 105 D ia CF [4] MW;
: 102 [1].
bx Viz CH 3 d-stretch 3019 C 3018.5 S 3005.5 S, dp SF Vi).
Vu CH 3 s-stretch 2937 D 2937 S 2922 VS SF („ 2 ).
Vl 5 CH 3 d-deform 1410 C 1410 S
V16 CH3 s -deform 1364 C 1363.5 VS SF („ 5).
vn CC stretch 1216 C 1215.5 VS 1221 M, dp
vis CH 3rock 891 C 891 M 902.5 W, dp
V12 CO ip-bend 530 C 530 S 531 M, dp
b2 V20 CH 3 d-stretch 2972 C 2972 S 2967 S
V21 CH d-deform
3 1454 C 1454 S
V22 CH rock
3 1091 C 1090.5 M
V2Z CO op -bend 484 C 484 W 493 W, dp
V2i Torsion 109 D 109 MW: 102. [1].

References
[1] MW. J. D. Swalen and C. C. Costain,J. Chem. Phys. 31, 1562 (1959).
[2] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 18, 977 (1962).
[3] IR.R.Th. P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966).
[4] IR.R.Th. G. Dellepiane and J. Overend, Spectrochim. Acta 22, 593 (1966).
[5] IR.R.Th. M. Mikami, Ph.D. Thesis, (University of Tokyo, 1969).
[6] R. T. Fujiyama and T. Shimanouchi, Bull. Chem. Soc. Japan, in press.
 p

Molecule: Acetone- a, a, a-cb CH COCD

3 3 No. 190
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ 1 cm-1
(Gas) (Liquid)
a' Vl CH 3 d-stretch 3018 C 3017 5 S 3004.5 S
V2 CH 3 s -stretch 2922 C 2921.5 VS, p
Vz CD d-stretch 2265 C 2265 M 2256 S
Vi CD
3

3 s -stretch 2115 E /2150 WW

VW
2141.5 VS,
2095.5 S, p
\FR (2„).
(2095 /
V5 CO stretch 1734 C 1734 VS 1706 S
vs CH 3 d-deform 1430 C 1430 s 1427.5 M
V7 CH 3 s -deform 1360 C 1360 vs 1361.5 VW
Vs CC stretch 1225 C 1224 5 VS 1227.5 W
V§ CD 3 s -deform 1058 C 1057.5 W
Vio CH 3 rock 1021 C 1021 s 1029.5 W
V\\ CD 3 d-deform 1003 C 1003 M, p
Vl2 CD 3 rock 781 C 781 w 780.5 VW
Viz CC stretch 740 C 735 w 740 VS,p
Via CO ip -bend 502 C 501 5 S
viz CCC deform 352 C 352 w 356.5 W
a" vis CH 3 d-stretch 2968 C 2968 s 2965 S
vn CD 3 d-stretch 2222 C 2222 M 2217.5 S
VlS CH 3 d-deform 1447 C 1447 s
vis CH 3 rock 1035 C 1035 s
V20 CD 3 d-deform 999 c 999 s
V21 CD 3 rock 764 D 764 M
(solid)
V22 CO op-bend 438 C 438 444 W
V03 CH 3 torsion 106 E CF [2].
V2A CD 3 torsion 78 E CF [2].

References
[1] IR.R.Th. G. Dellepiane and J. Overend, Spectrochim. Acta 22, 593 (1966).
[2] IR.R.Th. M. Mikami, Ph.D. Thesis, (University of Tokyo, 1969).

124
Molecule: Acetone-d 6 CD3COCD3 No. 191
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cmr 1
(Gas) (Liquid)
ai Vi CD 3 d-stretch 2264 C 2263 5 S SF (viz).
V2 CD 3 s -stretch 2123 C 2123 W 2108.5 VS, sf (*; 4).
vz CO stretch 1732 C 1732 VS 1700.5 S
Vi CD s -deform
3 1080 C 1080 M 1088 M, p
Vo CD d-deform
3 1035 D 1035 M 1036 M
V6 CD rock
3 887 C 887 W 889 M, p
V7 CC stretch 689 C 689 W 695.5 VS,
V8 CCC deform 321 C 321 W 330 VW, dp
a2 Vq CD d-stretch
3 2219 E ia CF [31.
CD d-deform
3 1021 E ia CF [3].
V\\ CD 3 rock 669 E ia CF [31.

Vl2 Torsion 75 E ia CF [31.

61 Viz CD 3d-stretch 2264 C 2263 5 S 2256.5 S SF (vi).
Vli CD 3s -stretch 2123 C 2123 W SF (v 2 ).
Vlo CC stretch 1242 C 1241 7 VS 1248.5 VW
Vl6 CD 3 s -deform 1035 D 1035 M 1036 M
vn CD 3 d-deform 1004 C 1004 M 1006 sh
viz CD 3 rock 724 D 724 W
(solid)
VlZ CO ip -bend 475 C 475 S 478 W, dp
62 vw CD 3 d-stretch 2227 C 2226. 5 S 2222 S
V 21 CD 3d-deform 1050 C 1050 S
V22 CD 3rock 960 C 960 M
V2Z CO op -bend 405 C 405 W 410 VW, dp
T orsion 79 E CF [3].

References
[1] IR.R.Th. P. Cossee and J. J. Chem. Phys. 44, 97 (1966).
H. Schachtschneider,
[2] IR.R.Th. G. Dellepiane and Overend, Spectrochim. Acta 22, 593 (1966).
J.
[3] IR.R.Th. M. Mikami, Ph.D. Thesis (University of Tokyo, 1969).

125
Molecule : Propane CH3CH2CH3 No. 192
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm~ l

(Gas) (Liquid)
Oi vi CH 3 d-stretch 2977 C 2977
V2 CH 3 s-stretch 2962 D 2962
vz CH 2 s-stretch 2887 C 2887
V\ CH 3 d-deform 1476 C 1476
Vb CH 2 scis 1462 G 1462
V6 CH 3 s-deform 1392 C 1392
Vl CH 3 rock 1158 C 1158 1152 W
vs CG stretch 869 C 869 867 S
V9 CCG deform 369 C 369 375 W
a2 V10 CH 3 d-stretch 2967 C ia 2967 M
Vll CH 3 d-deform 1451 C ia 1451 S
V 12 CH 2 twist 1278 C ia 1278 W
V\z CH rock
3 940 D ia 940 VW
J/14 Torsion a
216 G ia MW [
10 11 ].
,

61 Vib CH 3 d-stretch 2968 C 2968

Vis CH 3 s-stretch 2887 C 2887 OY (, 3 ).
vn CH 3 d-deform 1464 C 1464
Vis CH 3 s-deform 1378 C 1378
V 19 CH 2 wag 1338 C 1338 1338 M
V20 CG stretch 1054 C 1054 1054 M
V21 CH 3 rock 922 C 922
b2 V22 CH 3 d-stretch 2973 C 2973
V2Z CH 2 a-stretch 2968 C 2968
V2\ CH d-deform
3 1472 C 1472
V2b CH rock
3 1192 C 1192
V26 CH 2 rock 748 C 748
V21 Torsion a
268 C MW [10,11].

a
These values are in agreement with the results of neutron -inelastic scattering experiment (D. M. Grant, R. J. Pugmire,
and R. C. Livingston, J. Chem. Phys. 52, 4424 (1970)).

References
[1] IR. D. M. Gates, J. Chem. Phys. 17, 393 (1949).
[2] IR. H. L. McMurry, V. Thornton, and F. E. Condon, J. Chem. Phys. 17, 918 (1949).
[3] IR. H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951).
[4] IR. J. J. Comeford and J. H. Gould, J. Mol. Spectrosc. 5, 474 (1960).
[5] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).
[6] IR. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 19, 85 (1963).
[7] Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 117 (1963).
[8] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).
[9] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).
[10] MW. E. Hirota, C. Matsumura, and Y. Morino, Bull. Chem. Soc. Japan 40, 1124 (1967).
[11] MW. J. R. Hoyland, J. Chem. Phys. 49, 1908 (1968).

126
Molecules Propane-2, 2-3.2 CH3CD2CH3 No. 193
Symmetry C 2v - Symmetry number 6 — 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm-1
(Gas)
ai Vi CH 3 d-stretch 2974 C 2974
V2 CH 3 s-stretch 2883 C 2883
Vi CD 2 s-stretch 2141 C 2141
V4 CH 3 d-deform 1459 C 1459
V5 CH 3 s-deform 1392 C 1392
V6 CH 3 rock 1207 D 1207
Vi CD 2 scis 1064 C 1064
V8 CC stretch 843 C 843
Vg CCC deform 362 E CF [5].
a2 VlO CH 3 d-stretch 2956 E ia OC (vio "T j’is) [41
V\\ CH 3 d-deform 1453 E ia CF [5].
Pl 2 CH 3 rock 1083 E ia OC (vi 2 + vis) [41.
Vl3 CD 2 twist 777 E ia CF [5].
Vl4 Torsion a
208 E ia OC (vis — V 14 ) [41.
bi V15 CH 3 d-stretch 2974 C 2974 SF ( Vl ).

Vl6 CH 3 s-stretch 2883 C 2883 SF (vl).

V17 CH 3 d-deform 1461 C 1461
Vl8 CH 3 s deform 1374 C 1374
V19 CC stretch 1203 C 1203
V20 CH 3 rock 964 C 964
V21 CD 2 wag 829 C 829
b2 V22 CH 3 d-stretch 2963 C 2963
V23 CD 2 a-stretch 2182 C 2182
V24 CH d-deform
3 1476 C 1476
V25 CH rock
3 ! . 1146 C 1146
V26 CD 2 rock 622 C 622
V21 Torsion a
217 E CF [4].

a
Assigning frequencies higher than these hy 10-20 percent may be more reasonable in view of the results for CH CH CH
3 2 3.

References
[1] IR. H. L. McMurry and Y. Thornton, J. Chem. Phys. 18, 1515 (1950).
[2] IR. H. L. McMurry and Y. Thornton, J. Chem. Phys. 19, 1014 (1951).
[3] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).
[4] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).
[5] Th. T. Shimanouchi and T. Ueda, unpublished.
[
6 ] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

127
Molecule: Propane-1, l,l-d 3 CH CH CD
3 2 3 No. 194
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr cmr 1

(Gas)
a' V\ CH 3 d-stretch 2966 C 2966
V2 CH 3 s-stretch 2934 D 2934
Vi CH 2 s-stretch 2882 C 2882
V4 CD 3 d-stretch 2225 C 2225
V5 CD 3 s-stretch 2075 C 2075
V6 CH 2 scis 1461 D 1461
V7 CH 3 d-deform 1460 D 1460
V8 CH 3 s-deform 1383 C 1383
V9 CH 2 wag 1332 C 1332
vio CC stretch 1132 C 1132
Vll CH 3 rock 1101 C 1101
V12 CD 3 d-deform 1062 C 1062
V13 CD 3 s-deform 999 D 999
V14 CC stretch 846 C 846
V15 CD rock
3 750 C 750
Vl6 CCC deform 339 E CF [21.
a" vn CH d-stretch
3 2966 C 2966 SF (vi).
vis CD a-stretch
2 2935 C 2935
V 19 CD d-stretch
3 2214 C 2214
CH d-deform
3 1461 D 1461 SF M.
V 21 CH twist
2 1285 D 1285
V 22 CH rock
3 1129 C 1129
V2Z CD d-deform
3 1063 C 1063
V24 CH rock
2 831 C 831
V2& CD rock
3 660 C 660
CH torsion
3
a
216 E CF [2].
V27 CD torsion
3
a
161 E CF [2].

a
Assigning frequencies higher than these by 10-20 percent may be more reasonable in view of the results for CH CH CH
3 2 3.

References
[1] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta. 21, 543 (1965).
[2] Th. T. Shimanouchi and T. Ueda, unpublished.
[3] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

128
Molecule: Propane-1, 1,1, 3, 3, 3-d 6 CD CH CD
3 2 3 No. 195
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm-1
(Gas)
a1 Vi CH 2 s-stretch 2883 C 2883
V2 CD 3 d-stretch 2225 C 2225 SF (V2z).
J/3 CD 3 s-stretch 2091 C 2091 SF („ 16 ).
Vi CH 2 scis 1467 C 1467
J/5 CD 3 s-deform 1098 E CF [41.
VQ CD 3 d-deform 1066 C 1066 SF (Vi).
vi CD 3 rock 962 E 962
V8 CC stretch 711 D 711
V9 CCC deform 315 E CF [41.

d’l Vio CD 3 d-stretch 2222 E ia CF [4].

Vi\ CH 2 twist 1257 E ia CF [4].
CD d-deform
3 1052 E ia CF [4].
CD 3 rock 700 E ia CF [4].
VU Torsion a
142 E ia
V 21 - 2vu) [3].
bi Vis CD 3 d-stretch 2227 C 2227
V\§ CD 3 s-stretch 2091 C 2091 SF („,).
J>17 CH 2 wag 1331 C 1331
P18 CC stretch 1131 C 1131
CD 3 d-deform 1066 C 1066 SF („ 6 ).
V20 CD 3 s-deform 920 E 920
V21 CD 3 rock 725 C 725
b2 V22 CH 2 a-stretch 2929 C 2929
V2Z CD 3 d-stretch 2225 C 2225 SF M.
V2i CD d-deform
3 1087 C 1087
V25 CH 2 rock 1066 D 1066
V26 CD 3 rock 640 C 640
V27 Torsion a
173 E
— piO [3].

a
Assigning frequencies higher than these by 10-20 percent may be more reasonable in view of the results for CH3CH2CH3.
References
[1] IR. H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951).
[2] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).
[3] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).
[4] Th. T. Shimanouchi and T. Ueda, unpublished.
[5] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

129
Molecule: Propane-d 8 CD3CD2CD3 No. 196
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr cm-1
(Gas)
ai v\ CD 3 d-stretch 2225 C 2225
Vi CD 3 s -stretch 2122 C 2122
V3 CD 2 s -stretch 2081 C 2081
Vi CD 3 s-deform 1086 D 1086
V5 CD 2 scis 1064 D 1064
v§ CD 3 d-deform 1064 D 1064 SF (, 5 ).
V7 CD 3 rock 959 C 959
vs CC stretch 712 C 712
Pg CCC deform 332 E CF [31.
a2 Vio CD 3 d-stretch 2221 E ia CF [41.
V 11 CD 3 d-deform 1064 E ia CF [41.
V\2 CD 2 twist 945 E ia CF [41.
CD rock
3 659 E ia CF [4k
V li Torsion a
143 E ia
Vn + vu) [3].
61 V15 CD 3 d-stretch 2224 C 2224
VlG CD 3 s-stretch 2081 C 2081 SF (, 3 ).
Vl7 CC stretch 1203 C 1203
VlS CD 3 d-deform 1086 D 1086 SF M.
V19 CD 3 s-deform 1068 D 1068
ViO CD 2 wag 862 D 862
V21 CD 3 rock 688 C 688
62 CD 3 d-stretch 2224 C 2224 SF („ 18 ).
V2Z CD 2 a -stretch 2149 D 2149
V24 CD3 d-deform 1064 D 1064 SF (v5, ve).
V25 CD rock
3 949 D 949
V26 CD 2 rock 544 D 544
V27 Torsion a
172 E
— vn) [3.]

a
Assigning frequencies higher than 10-20 percent may be more reasonable in view of the results for CH3CH2CH3.

References
[1] IR. H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951).
[2] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).
[3] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).
[4] Th. T. Shimanouchi and T. Ueda, unpublished.
[5] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

130
Molecule: Methyl acetate CH COOCH
3 3 No. 197
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ x cm-1
(Gas) (Liquid)
a' V\ Cli 3 ( 0 ) d-stretch 3035 D 3035 M 3028 (3b)
V2 CH 3 (C) d-stretch 3031 E SF (v 2 of
CH COOCD3 3 ).

V3 CH 3 (0) s-stretch 2966 D 2966 S 2954 (3) p

VA CH 3 (C) s-stretch 2964 E 2942 (7b) p SE ( 1/4
of
CH COOCD3 3 ).

V5 C =0 stretch 1771 C 1771VS 1738 (3b) p

V6 CH 3 (0) d-deform 1460 E 1460W, sh OV ( V2 o).
(CCE soln.)
V7 CH 3 (0) s-deform 1440 D 1440 M
V8 CH 3 (C) d-deform 1430 E SF (v* of
CH COOCD 3 3 ).

Vg CH (C) s-deform
3 1375 D 1375 S 1372 (0.5) p
VlO C-0 stretch 1248 C 1248 VS 1254 (0)
Vll CH 3 (0) rock 1159 E 1159 VW
(liquid)
Vl2 O-CH 3 stretch 1060 C 1060 S 1044 (2b)
Vl3 CH (C) rock
3 980 C 980 W 980 (lb) p
VIA CC stretch 844 C 844 M 844 ( 8) p
Vl3 C=0 ip -bend 639 C 639 M 640 (7) p
vie CCO deform 429 C 429 M 433 (3) p
vn COC deform 303 D 303 M 303 (lb) p
a
"
Vl8 CH 3 (0) d-stretch 3005 D 3005 M 3002 (3b)
Vl9 CH 3 (C) d-stretch 2994 D 2994 W
V20 CH 3 (0) d-deform 1460 E 1460 W, sh 1449 (4b) dp OV (n).
(CC1 4 soln.)
V21 CH 3 (C) d-deform 1430 E 1430 W
V22 CH 3 (0) rock 1187 D 1187 W 1187 (0.5b)
V23 CH 3 (C) rock 1036 E 1036 W
(solid)
V2A C = 0 op-bend 607 D 607 M 610 ( 0 ) dp
V25 C-0 torsion 187 D 187 W
V26 C-C torsion 136 E 136 VW
(liquid)
V27 O-CH 3 torsion 110 E 110 VW
(liquid)

References
[1] R. K. W. F. Kohlrausch, Ramanspektren, p. 263 (Edwards Bros., Inc., Ann Arbor, 1945).
[2] IR. B. Nolin and R. N. Jones, Can. J. Chem. 34, 1382 (1956).
[3] IR.R. J. K. Wilmshurst, J. Mol. Spectrosc. 1, 201 (1957).
[4] IR.Th. S. Ichikawa, Y. Udagawa, and T. Shimanouchi, unpublished.

131
Molecule: Methyl acetate-d 3 CD3COOCH3 No. 198
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cmr 1
(Gas)
a f
Vi CH 3 d -stretch 3032 D 3032 M
V2 CD 3 d-stretch 2275 E 2275 W
V3 CH 3 s-stretch 2967 D 2967 S
V\ CD 3 s-stretch 2087 E 2087 W
V5 C = 0 stretch 1768 C 1768 VS
V6 CH 3 d-deform 1455 E 1455 W, sh OY (V 20).
(CCI4 soln.)
V7 CH 3 s -deform 1439 D 1439 M
v% CD 3 d-deform 1007 D 1007 M
V9 CD 3 s -deform 1086 C 1086 S
VlO C-0 stretch 1268 C 1268 VS
vu CH 3 rock 1160 D 1160 W
V\2 O-CH 3 stretch 1049 D 1049 W
V\3 CD 3 rock 780 C 780 M
VU CC stretch 860 C 860 M
V15 C=0 ip -bend 599 C 599 M
Vl6 CCO deform 390 C 390 M
Vl7 COC deform 298 D 298 M
a" Vl8 CH 3 d-stretch 3004 D 3004 M
Vl9 CD 3 d-stretch 2253 D 2253 W
V20 CH 3 d-deform 1455 E 1455 W, sh OY (v 6 ).
(CC1 4 soln.)
V21 CD 3 d-deform 1033 D 1033 W
V22 CH 3 rock 1181 E 1181 W
V2Z CD 3 rock 918 C 918 M
V2A C = 0 op -bend 525 D 525 M
V25 C-0torsion 178 D 178 M
^26 C— C
torsion 98 E CF [21.

V 27 O-CH 3 torsion 110 E CF [2].

References
[1] IR. B. Nolin and R. N. Jones, Can. J. Chem. 34, 1382 (1956).
[2] IR.Th. S. Ichikawa, Y. Udagawa, and T. Shimanouchi, unpublished.

132
Molecule : Methyl-d 3 -acetate CH3COOCD3 No. 199
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm -1
(Gas)
a' v\ CD 3 d-stretch 2288 D 2288 M
V2 CH 3 d-stretch 3031 D 3031 W
vz CD 3 s-stretch 2104 D 2104 M
V4 CH 3 s-stretch 2964 D 2964 W
Vh C = 0 stretch 1769 C 1769 VS
Vq CD 3 d-deform 1050 E 1050 W OV (V 20).
Vi CD 3 s -deform 1106 C 1106 S
vs CH 3 d-deform 1430 E 1430 W OV (V2l).
(CCCsoln.)
V9 CH 3 s- deform 1375 D 1375 S
VlO C-0 stretch 1268 C 1268 VS
Vu CD 3 rock 985 D 985 W
Vl2 O-CD 3 stretch 1043 D 1043 M
viz CH 3 rock 947 C 947 M
VU CC stretch 781 C 781 M
V15 C=0 ip-bend 619 C 619 M
V16 CCO deform 420 C 420 M
V17 COC deform 270 D 270 M
2263 M
"
a vis CD d-stretch
3 2263 D
V19 CH d-stretch
3 2994 D 2994 W
V20 CD d-deform
3 1050 D 1050 W OV (r 6 ).
V21 CH d-deform
3 1430 E 1430 W OV (vs).
(CCI 4 soln.)
V22 CD 3 rock 908 E 908 VW
V2Z CD 3 rock 1015 E 1015 W, sh
V21 C = 0 op-bend 600 D 600 W, sh
V25 C-0 torsion 165 D 165 M
C— C torsion 136 E CF [21.
V27 O-CD 3 torsion 81 E CF [2].

References
See No. 198.

133
Molecule: Methyl acetate-d 6 CD3COOCD3 No. 200
Symmetry C 3 Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas)
a' Vi CD 3 (0) d-stretch 2285 D 2285 M
V2 CD 3 (C) d-stretch 2275 E SF (v 2 of
CD COOCH 3 3 ).

vz CD 3 (0) s-stretch 2099 D 2099 M

Vi CD 3 (C) s-stretch 2087 E SF (vi of
CD COOCH 3 3 ).

vz C=0 stretch 1767 C 1767 VS

Vz CD 3 (0) d-deform 1059 E 1059 W OY (. 20 ).
V7 CD 3 (0) s-deform 1106 C 1106 S
Vz CD 3 (C) d-deform 1003 E 1003 W
Vg CD 3 (C) s-deform 1086 E SF (vq of
CD COOCH 3 3 ).

Vio C-0 stretch 1282 C 1282 VS

Vll CD 3 (0) rock 975 D 975 M
V 12 O-CH 3 stretch 1045 E 1045 W
Viz CD 3 (C) rock 828 E 828 W
vu CC stretch 747 C 747 M
VlZ C=0 ip-bend 585 C 585 M
Viz CCO deform 334 C 334 M
vn COC deform 266 D 266 M
a" VIZ CD (0) d-stretch
3 2264 D 2264 M
viz CD (C) d-stretch
3 2253 E SF ( 1/19 of
CD COOCH3 3 ).

CD 3 (0) d-deform 1059 D 1059 W OY (v 6 ).

V 21 CD 3 (C) d-deform 1038 E 1038 W

V 22 CD 3 (0) rock 908 E SF (V 22 of
CH COOCD3 3 ).

V2Z CD 3 (C) rock 925 D 925 M

V2i C = 0 op-bend 522 D 522 M
V2Z C-0 torsion 160 D 160 W
C— C torsion 100 E CF [21.

V27 O-CH 3 torsion 80 E CF [2].

References
See No. 198.

134
Molecule: Butadiyne HCCCCH No. 201
Symmetry Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cmr 1

(Gas) (Gas)
<7g
+ vi CH stretch 3293 D ia 3293 VW
(liquid)
V2 C = C stretch 2184 C ia 2184 VS
V3 C-C stretch 874 C ia 874 W
Vu + Vi CH stretch 3329 C 3329 VS ia
VS C = C stretch 2020 C 2020 M ia
TTg V6 CH bend 627 C ia 627 M
V7 CCC bend 482 C ia 482 S
7T u V8 CH bend 630 B 630 VS ia
V9 CCC bend 231 E ia 231 VW
(liquid)

Reference
[1] IR.R. A. V. Jones, Proc. Roy. Soc. (London), Ser. A, 211, 285 (1952).
Molecule: Furan C 4HO 4 No. 202
Symmetry C 2V Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ 1
cm~ 1

(Gas) (Liquid)
ai Vl CH stretch 3154 D 3154 VS, p
V2 CH stretch 3140 D 3140 sh
vz ip-Ring II 1491 C 1491 VS 1483 VS, p
Vl ip-Ring III 1384 C 1384 M 1380 S, p
Vh ip-Ring IV 1140 D 1140 sh 1137 VS, p
(liquid)
v& CH ip-bend 1066 C 1066 S 1061 M, p
Vl CH ip-bend 995 C 995 VS 986 M, p
V8 ip-Ring VII 871 C 871 S
02 V9 CH op-bend 863 C ia
Vl7 , Vg + V19,
V9 + V 2 ).
VlO CH op-bend 728 D ia 728 W, dp
Vll op-Ring I 613 D ia 613 VW, dp
61 Vl2 CH stretch 3161 C 3161 M
Viz CH stretch 3129 C 3129 M 3121 S, dp
VU ip-Ring I 1556 C 1556 W
vn CH ip-bend 1267 C 1267 VW 1270 VW, dp
vu CH ip-bend 1180 C 1180 VS 1171 W, dp
Vll ip-Ring V 1040 D 1040 sh 1034 M, dp
(liquid)
V 18 ip-Ring VI 873 D 873 W, dp
62 Vl 9 CH op-bend 838 C 838 VW 839 W, dp
V20 CH op-bend 745 C 745 VS
V21 op-Ring II 603 C 603 S 601 W, dp

References
[1] R. A. W. Reitz, Z. Phys. Chem. B38, 381 (1938).
[2] IR. H. W. Thompson and R. B. Temple, Trans. Faraday Soc. 41, 27 (1945).
[3] IR.R. G. B. Guthrie, D. W. Scott, W. N. Hubbard, C. Katz, J. P. McCullough, M. E. Gross, K. D. Williamson, and
G. Waddington, J. Amer. Chem. Soc. 74, 4662 (1952).
[4] IR. B. Bak, S. Brodersen, and L. Hansen, Acta Chem. Scand. 9, 749 (1955).
[5] IR.R. M. Rico, M. Barrachina, and J. M. Orza, J. Mol. Spectrosc. 24, 133 (1967).

136
Molecule : Thiophene C4H4S No. 203
Symmetry C 2V Symmetry number 6 = 2

Syxn. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cmr
(Gas) (Liquid)
ai V\ CH stretch 3126 C 3126 M 3107 (10) p
V2 CH stretch 3098 C 3098 S 3084 (5sh)
VZ ip-Ring II 1409 C 1409 S 1407 (7) p
V4 ip-Ring III 1360 C 1360 VW 1358 (5) p
Vh CH ip-bend 1083 C 1083 S 1081 (5) p
V6 CH ip-bend 1036 C 1036 S 1035
1/7 ip-Ring IV 839 C 839 YS 832 (5) p
V8 ip-Ring VII 608 C 608 W 606 ( 2 ) p
02
, V9 CH op-bend 903 D ia, 900 V W 903 (0) dp
(solid)
V10 CH op-bend 688 D ia 688 ( 0 ) dp
Vll op-Ring I 567 D ia, 565 VW 567 (0) dp
(liquid)
61 V 12 CH stretch a
3125 E
VIZ CH stretch 3086 C 3086 S 3076 (sh)
vu ip-Ring I 1504 D 1504 VW 1502 (0) dp
(liquid)
V15 CH ip-bend 1256 C 1256 S 1257 (0)
VlQ CH ip-bend a
1085 E OY (, 5 ).
vn ip-Ring Y 872 C 872 M 869 (4) dp
vis ip-Ring VI 751 D 763 YW 751 (1) dp
b2 Vl 9 CH op-bend 867 E OC (vg + V 19 , 2 ^ 19 ).
V20 CH op -bend 712 C 712 YS
V21 op-Ring II 452 C 452 W 453 (0) dp

a
These frequencies were estimated from isotopic rule [3].

References
[1] IR. H. W. Thompson and R. B. Temple, Trans. Faraday Soc. 41, 27 (1945).
[2] R. K. W. Kohlrausch and H. Schreiner, Acta Phys. Austriaca 1, 373 (1948).
[3] IR.R. M. Rico, J. M. Orza, and J. Morcillo, Spectrochim. Acta 21, 689 (1965).
[4] IR.R. Y. T. Aleksanyan, Ya. M. Kimelfeld, N. N. Magdesieva, and Yu. K. Yurev, Opt. Spectrosc. 22, 116 (1967).

137
Molecule: Thiopliene-cU C4D4S No. 204
Symmetry C 2v Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm -1
(Gas) (Liquid)
Ol vi CD stretch 2343 C 2343 M
2326 (6)
V2 CD stretch 2290 C 2290 M
V3 ip-Ring II 1376 C 1376 S 1372 (10) p
Vi ip-Ring III 1248 C 1248 W
1240 (5)
Vh CD ip-bend 896 C 896 M
891 (10) p
ve CD ip-bend 785 C 785 M
780 (3) dp
v-i ip-Ring IV 731 C 731 VS 723 (3)
vs ip-Ring VII 585 D 585 VW
582 (2) p
Gf 2 vs CD op-bend 752 E ia, 756 752 (3) dp SF (vu).
(solid)
Vis CD op-bend 532 D ia 532 (2) dp
vu op-Ring I 488 D ia 488
bi V12 CD stretch a
2340 E
V13 CD stretch 2305 C 2305 M 2286 (4) dp
Vu ip-Ring I 1459 C 1459 M
Vu CD ip-bend 1034 C 1034 S
Vie CD ip-bend 846 C 846 S 847 (2)
Vu ip-Ring V 752 D 756 752 (3) dp
(solid)
Vis ip-Ring VI 712 C 712 W
b2 Vis CD op-bend 684 C 684 VW 682 (1)
V 20 CD op-bend 531 C 531 VS
V 21 op-Ring II 414 C 414 VW 411

a This frequency was estimated from isotopic rule [2],

References
[1] R. K. W. Kohlrausch and H. Schreiner, Acta Phys. Austriaca 1, 373 (1948).
[2] IR.R. M. Rico, J. M. Orza, and J. Morcillo, Spectrochim. Acta 21, 689 (1965).
[3] IR.R. V. T. Aleksanyan, Ya. M. Kimelfeld, N. N. Magdesieva, and Yu. K. Yurev, Opt. Spectrosc. 22, 116 (1967).

138
Molecule: 1,3-Butadiene CH CHCHCH
2 2 No. 205
Symmetry C 2h Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cmr 1
(Gas) (Solid)
ag V\ CH 2 a-stretch 3087 D ia 3087 M
V2 CH stretch 3003 D ia 3003 M
vz CH 2 s-stretch 2992 D ia 2992 S
Vi C = C stretch 1630 D ia 1630 YS
Vh CH scis
2 1438 D ia 1438 S
V6 CH bend 1280 D ia 1280 S
V7 C-C stretch 1196 D ia 1196 S
V8 CH 2 rock 894 D ia 894 W
V9 CCC deform 512 D ia 512 S
du VlO CH bend 1013 B 1013.4 VS ia
Vu CH 2 wag 908 B 907.8 VS ia
V12 CH 2 twist 522 B 522.2 M ia
V13 C-C torsion 162 B 162.3 VW ia
bg VU CH bend 976 D ia 976 W
V15 CH wag2 912 D ia 912 S
V16 CH twist
2 770 D ia 770 VW
b \i V17 CH a-stretch
2 3101 B 3100.6 S ia
Vl8 CH stretch 3055 B 3054.9 S ia
V19 CH s-stretch
2 2984 B 2984.3 S ia
V20 C=C stretch 1596 B 1596.0 S ia
V21 CH scis
2 1381 B 1380.7 W ia
V22 CH bend 1294 B 1294.3 W ia
V23 CH rock
2 990 B 989.7 M ia
V2i CCC deform 301 B 300.6 VW ia

References
[l] R. C. M.
Richards and J. R. Nielsen, J. Opt. Soc. Amer. 40, 438 (1950).
[2] Th. L. M.
Sverdlov and N. Y. Tarasova, Opt. Spectrosc. 9, 159 (1960).
[3] IR. R. K. Harris, Spectrochim. Acta 20, 1129 (1964).
[4] IR.R.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

139
 "

Molecules 1,3-Butadiene-l-di (trans) CH CHCHCHD

2 No. 206
Symmetry C s Symmetry number d = 1

Syxn. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1
cm-1
(Gas) (Solid)
a' V\ CH a-stretch
2 3100 C 3100.4 S 3090 M
v2 CH stretch 3075 D 3075 W
Vz CH stretch 3048 C 3047.9 S
V4 CH stretch 3021 C 3020.5 S
Vz CH s-stretch
2 3003 D 3003 M
V6 CD stretch 2286 C 2285.9 M 2276 M
V7 C=C stretch 1631 D 1631 VS
V8 C=C stretch 1580 B 1579.7 S 1572 M
V9 CH scis
2 1409 D 1409 VW
VlO CH ip-bend 1304 E CF [1].
Vll CH ip-bend 1288 D 1288 S
V 12 CH ip-bend 1270 C 1270 M 1272 VW
V13 C-C stretch 1183 D 1185 W 1183 S
V14 CH 2 rock 964 D 964 W
(solid)
Vl5 CD ip-bend 793 D 793 W
Vl 6 CCC deform 511 D 511 M
V17 CCC deform 288 C 288 VW
a V18 CH op-bend 1008 B 1008.0 VS
V19 CH op-bend 960 B 959.9 S
V20 CH wag
2 909 B 908.6 VS 921 M
V21 CH op-bend 849 B 849.2 S 862 M
V22 CD op-bend 674 C 673.9 VW
V23 CH twist
2 464 C 464.0 W
V24 C-C torsion 161 E CF [1].

Reference
[1] IR.R.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

140
Molecule: l,3-Butadiene-l,l,2-d 3 CH CHCDCD
2 2 No. 207
Symmetry C s Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm~ l
(Gas)
a' Vi CH 2 a-stretch 3099 C 3099.1 S
V2 CH stretch 3016 C 3016.4 S
vz CH 2 s -stretch 2995 C 2995.4 S
Vi CD 2 a-stretch 2342 C 2341.9 S
Vh CD stretch 2268 C 2267.9 S
Vz CD 2 s-stretch 2217 C 2217.1 S
Vi C = C stretch 1630 C 1630.4 M
Vz C = C stretch 1549 B 1548.5 S
V9 CH scis
2 1425 C 1425 M
V10 CH ip-bend 1298 C 1298 W
Vn C-C stretch 1185 C 1185 W
V12 CD 2 scis 1080 C 1080 W
VIZ CD ip-bend 992 D 991.8 W
(solid)
Vli CH 2 rock 880 D 879.9 M
(sohd)
Vis CD rock
2 757 E CF [11.

Vl6 CCC deform 476 E CF [1].

vn CCC deform 280 D 280 W
a" viz CH op-bend 991 B 990.6 YS
Viz CH wag
2 909 B 909.2 YS
V20 CD op-bend 791 B 791.3 W
V21 CD wag
2 715 E / 734.0 S \ FR (vn + V2z)>

1 710.1 YS )
V22 CH 2 twist 674 B 673.8 S
V2Z CD 2 twist 439 C 439.0 M
V?i C— C torsion 153 E CF [1].

Reference
[1] IR.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

141
Molecule: l,3-Butadiene-l,l,4,4-d 4 CD CHCHCD
2 2 No. 208
Symmetry C 2h Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm -1
(Gas) (Solid)
Cl Q vi CH stretch 3010 D ia 3010 M
V2 CD 2 a-stretch 2315 D ia 2315 S
vz CD 2 s-stretch 2212 D ia 2212 S
V\ C = C stretch 1610 D ia 1610 VS
vz CH ip-bend 1296 D ia 1296 S
V6 C-C stretch 1170 D ia 1170 S
V7 CD 2 scis 1040 D ia 1040 S
V8 CD 2 rock 740 D ia 740 W
V9 CCC deform 457 D ia 457 S
au V10 CH op-bend 955 B 955.1 S ia
vu CD 2 wag 728 B 728.0 VS ia
V12 CD 2 twist 397 C 397 W ia
^13 C— C torsion 149 E ia CF [1].
b0 vu CH op-bend 948 D ia 948 M
Viz CD 2 wag 728 D ia 728 S
Viz CD 2 twist 610 D ia 610 VW
bu vn CH stretch 3041 C 3040.8 S ia
viz CD 2 a-stretch 2350 D 2350 S ia
Viz CD 2 s-stretch 2228 C 2228 S ia
V20 C = C stretch 1535 B 1535.0 S ia
V21 CH ip-bend 1335 C 1335.2 M ia
V22 CD scis2 1031 C 1031.3 S ia
V2Z CD rock2 817 C 816.5 M ia
V2i CCC deform 258 C 258 W ia

Reference
[1] IR.R.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

142
Molecule: l,3-Butadiene-d 6 CD CDCDCD
2 2 No. 209
Symmetry C 2h Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ 1
cm -1
(Gas) (Solid)
Og v\ CD a-stretch
2 2320 D ia 2320 M
V2 CD stretch 2250 D ia 2250 M
vz CD 2 s-stretch 2210 D ia 2210 M
Vl C = C stretch 1580 D ia 1580 VS
V5 C-C stretch 1196 D ia 1196 M
V6 CD scis
2 1045 D ia 1045 W
VI CD ip-bend 918 D ia 918 S
V8 CD rock
2 746 D ia 746 M
V9 CCC deform 439 D ia 439 S
Qu VlO CD op-bend 741 B 741.4 W ia
I'll CD wag2 718 B 718.4 S ia
V12 CD twist
2 381 C 381.1 W ia
VIZ C-C torsion 140 C 140 VW ia
bg Via CD op-bend 799 D ia 799 S
V15 CD w ag
2
T
705 D ia 705 S
V16 CD twist
2 603 D ia 603 VW
bu vn CD a-stretch
2 2320 D 2320.3 M ia
V18 CD stretch 2266 C 2265.9 M ia
V19 CD s-stretch
2 2218 C 2218.0 M ia
V20 C=C stretch 1520 B 1519.6 S ia
V21 CD 2 scis 1048 C 1048.0 W ia
V22 CD ip-bend 1005 C 1005.4 M ia
V2Z CD 2 rock 769 D 768.9 W ia
(solid)
V21 CCC deform 250 C 250 W ia

Reference
[1] IR.R.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

143
Molecule: 2-Butyne CH3CCCH3 No. 210
Symmetry a
D' 3 h Symmetry number 6 = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ x cm~ l
(Gas) (Liquid)
a\ V\ CH 3 s-stretch 2916 C ia 2916 S p
V2 C=C stretch 2240 E ia /2310 S p 1FR (2, 8 ).
ia \2233 S p )
vz CH 3 s-deform 1380 C ia 1380 S
V4 C-C stretch 725 E ia / 774 Mp 1FR (2f„).
ia \ 693 Mp 1
//
1,
5 CH 3 torsion a ia ia
a" 2 V6 CH 3 s-stretch 2938 B 2938 S ia
Vl CH 3 s-deform 1382 B 1382 M ia
V8 C-C stretch 1152 B 1152 W ia
e' v* CH d -stretch
3 2973 B 2973 S
V 10 CH 3 d -deform 1456 B 1456 S
V 11 CH 3 rock 1054 B 1054 M
V 12 CCC deform 213 C 213 VW
e" Viz CH 3 d -stretch 2966 D ia 2966 W
via CH 3 d-deform 1448 C ia 1448 M dp
Viz CH 3 rock 1029 C ia 1029 M dp
V16 CCC deform 371 C ia 371 S dp

a Free rotation [5].

References
[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
[2] IR.R. I. M.
Mills and H. W. Thompson, Proc. Roy. Soc. (London) A226, 306 (1954).
[3] IR.R. I. M.
Mills and H. W. Thompson, Proc. Roy. Soc. (London) A228, 287 (1955).
[4] IR.R. D. J. C. Yates and P. Lucckesi, J. Chem. Phys. 35, 243 (1961).
[5] Th. H. C. Longuet -Higgins, Mol. Phys. 6, 445 (1963).
[6] Th. J. T. Hougen, Can. J. Phys. 42, 1920 (1964).
[7] Th. P. R. Bunker, J. Chem. Phys. 47, 718 (1967).

144
Molecule: Cyclobutane C Hs
4 No. 211
Symmetry I) 2 d Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm-1
(Gas) (Liquid)
ai Vl (JH 2 s-stretch 2895 D ia
/ 2916 p \ER (2j/ 2 , 21
/
13 ).

\ 2866 p /
V2 CH 2 scis 1443 C ia 1443 p SF M.
V3 Ring stretch 1001 C ia 1001 p SF M.
Vi CH 2 a -stretch 2975 E ia CF [3].
V5 CH rock
2 741 C ia 741 dp
V6 Ring puckering 197 C ia 197 CF [3].
0*2 V7 CH 2 wag 1260 E ia ia CF [3].
VH CH 2 twist 1257 E ia ia CF [3].
b! V9 CH 2 wag 1219 C ia 1219 dp
ViO Ring deform 926 C ia 926 dp
Vn CH 2 twist 1222 E ia CF [31.
fco CH 2 s-stretch 2893 E CF [31.
CH 2 scis 1443 C 1443 dp SF (v 2 ).
Vn Ring deform 1001 D 1001 p SF (vs).
Via CH 2 a -stretch 2987 C 2987 S
VlG CH 2 rock 627 C 627 S
e vn CH 2 a -stretch 2952 C 2952
vis CH 2 twist 1223 C 1223 W
Vl9 CH 2 rock 749 C 749 W
V20 CH 2 s-stretch 2887 D f 2897 S \
\ 2878 S /
V21 CH 2 scis 1447 C 1447 S
V22 CH 2 wag 1257 C 1257 S
V23 Ring deform 898 C 898 S

References
[1] IR.R. G. W. Rathjens, Jr., N. K. Freeman, W. D. Gwinn, and K. S. Pitzer, J. Amer. Chem. Soc. 75, 5634 (1953).
[2] IR.R. D. G. Rea, Ph.D. Thesis, Massachusetts Institute of Technology, 1954.
[3] Th. R. C. Lord and I. Nakagawa, J. Chem. Phys. 39, 2951 (1963).
[4] IR. T. Ueda and T. Shimanouchi, J. Chem. Phys. 49, 470 (1968).
[5] IR.R. J. M. R. Stone and I. M. Mills, Mol. Phys. 18, 653 (1970).

145
Molecule: Cyclobutane-dg C4D8 No. 212
Symmetry D 2d Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

crn 1
cm~ l
(Gas) (Liquid)
ai V\ CD 2 s-stretch 2124 E ia CF [2].
V2 CD 2 scis 1160 C ia 1160 p
vz Ring stretch 882 C ia 882 p
J/4 CD 2 a-stretch 2224 E ia CF [21.
j/5 CD 2 rock 632 E ia CF [21.
V6 Ring puckering 158 D ia RP [3].
o2 Vi CD 2 wag 1010 E ia ia CF [2].
V8 GD 2 twist 889 E ia ia CF [2].
61 V9 CD 2 wag 1078 C ia 1078 dp
Vio Ring deform 746 C ia 746 dp
Vll CD 2 twist 864 E ia CF [21.
b2 CD 2 s-stretch 2115 E CF [2],
CD 2 scis 1040 D 1040 dp
vu Ring deform 938 D 938 dp SF (, 18 ).
vis CD 2 a-stretch 2242 C 2242 S
V16 CD rock 483 C 483 S
e CD 2 a-stretch 2230 C 2230 dp
^18 CD 2 twist 938 D 938 dp SF (vu).
I'M CD 2 rock. 556 C 556 W
CD 2 s-stretch 2103 E CF [2].
V21 CD 2 scis 1078 C 1078 S
V22 CD 2 wag 1048 C 1048 S
V23 Ring deform 734 C 734 S

References
[1] IR.R. D. G. Rea, Ph.D. Thesis (Massachusetts Institute of Technology, 1954).
[2] Th. R. C. Lord and I. Nakagawa, J. Chem. Phys. 39, 2951 (1963).
[3] IR.R. J. M. R. Stone and I. M. Mills, Mol. Phys. 18, 653 (1970).
Molecule : 2-Methylpropene ( CH CCH
3 ) 2 2 No. 213
Symmetry C 2v Symmetry number <5 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cmr 1
(Gas) (Liquid)
ai v\ CH 2 s-stretch 2989 D 2991 M 2989 S, p
(solid)
V2 CH 3d-stretch 2941 C 2940.8 2930 W, p
V3 CH 3s-stretch 2911 D 2919 W 2911 S, p
VA C= C stretch 1661 C 1661.1 S 1655 S, p
V5 CH 3 d-deform 1470 C 1469.6 S 1462 VW
V6 CH 2 scis 1416 D 1419 W 1416 S, p
(solid)
Vi CH 3 s- deform 1366 D 1366 V W, p
vs CH 3 rock 1064 C 1063.9 S 1058 W, p
V9 C-C stretch 801 C 801 W 803 VS, p
V10 C = CC ip -deform
2 383 D 384 W 383 W
(solid)
a2 Vll CH 3 d-stretch 2970 D ia 2970 W, p OV (vn).
V12 CH 3 d-deform 1459 D ia 1459 VW
^13 CH 3 rock 1076 E ia CF [41.
V i4 CH 2 twist 981 E ia CF [41.
CH 3 torsion 193 E ia CF [3],
bi Vl6 CH 2 a-stretch 3086 C 3086.0 S 3079 W, dp
vn CH 3 d-stretch 2980 C 2980.4 2970 W, dp OV (vn).
vis CH 3 s-stretch 2893 C 2892.9 W 2892 W, dp
V19 CH 3 d-deform 1458 C 1458.4 S
v 20 CH 3 s-deform 1381 C 1381.2 S 1386 W
V21 C-C stretch 1282 C 1281.9 S 1281 W
CH 3rock 1043 E CF [4].
V2Z CH 2rock 974 C 973.7 W 972 VW
V24 C= CC 2 ip-deform 430 D 430 sh
(solid)
b2 V25 CH 3 d-stretch 2945 C 2944.9 S
V26 CH 3 d-deform 1444 C 1443.7 S 1439 VW
V27 CH 3 rock 1079 C 1079.0 S
V2S CH 2 wag 890 C 889.7 VS 883 W, dp
V22 C = CC 2 op-deform 429 C 429.1 S 431 W, dp
V30 CH 3 torsion 196 C 196 VW

References
[1] IR. D. R. Smith, B. K. McKenna, and K. D. Moller, J. Chem. Phys. 45, 1904 (1966).
[2] IR.R. W. Liittke and S. Braun, Ber. Bunsenges. Phys. Chem. 71, 34 (1967).
[3] IR.Th. Y. Abe, Ph.D. Thesis (University of Tokyo, 1968).
[4] IR.R. C. M. Pathak and W. H. Fletcher, J. Mol. Spectrosc. 31, 32 (1969).

147
Molecule: 2-Methyl-d 3 -propene-3,3,3-d 3 (CD 3 ) 2 CCH 2 No. 214
Symmetry C 2v Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cmr 1
(Gas)
ai vi CH 2 s -stretch 2996 C 2996 M
Vi CD 3 d-stretch 2166 D 2166 W
(solid)
V3 CD 3 s-stretch 2111 C 2111 W
Vi C=C stretch 1650 C 1650 S
VB CH 2 scis 1410 C 1410 W
V6 CD 3 s-deform 1092 D 1092 W
(solid)
V7 CD 3 d-deform 1056 D 1056 M
(solid)
Vg CD 3 rock 850 E CF [1].
VQ C-C stretch 718 D 718 W
(solid)
Vio C = CC 2 ip-deform 319 C 319 W
fl 2 Vn CD 3 d-stretch 2208 E ia CF [1].
CD 3 d-deform 1054 E ia CF [1].
CD 3 rock 731 E ia CF [11.

Vli CH 2 twist 664 E ia CF [1].

VlB CD 3 torsion 138 E ia CF [1].

bi V16 CH 2 a-stretch 3085 C 3085 S
V17 CD 3 d-stretch 2236 C 2236 S
Vl8 CD 3 s-stretch 2072 C 2072 M
Vl9 C-C stretch 1294 C 1294 M
V20 CD 3 d-deform 1074 C 1074 W
V21 CD 3 s-deform 1052 D 1052 M
(solid)
CH 2 rock 880 E CF [1].
V23 CD 3 rock 745 C 745 W
V24 C = CC 2 ip-deform 400 C 400 M
62 V25 CD 3 d-stretch 2204 C 2204 S
V26 CD 3 d-deform 1055 C 1055 S
V27 CD 3 rock 923 C 923 M
V28 CH 2 wag 884 C 884 VS
V29 C = CC 2 op-deform 369 C 369 S
V30 CD 3 torsion 143 E CF [1].

Reference
[1] IR.Th. Y. Abe, Ph.D. Thesis (University of Tokyo, 1968).

148
Molecule: 2-Butanone CH3COCH2CH3 (trans form) No. 215
Symmetry C a Symmetry number d = 1

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cmr 1 cm -1
(Solid) (Liquid)
a vi CH 3 (1) d-stretch 2983 D 2983 S 2983 M OV {v 2 , V 2 u ^ 22 ).
(liquid)
Vi CH 3 (4) d-stretch 2983 D 2983 S 2983 M OV (l^i, V 2 U V 22 ).
(liquid)
V3 CH 3 (1) s-stretch 2910 D 2910 S 2924 S, p OV (, 4 ).
(liquid)
v\ CH 3 (4) s-stretch 2910 D 2910 S 2924 S, p OV (, 3 ).
(liquid)
ve CH 2 s-stretch 2884 D 2884 S
(liquid)
V6 CO stretch 1716 C 1716 S 1715 M, p
Vl CH 3(4) d-deform 1460 D 1460 M 1450 M OY (V2i).
V8 CH 2 scis 1422 C 1422 S 1419 M
Vg CH 3 (1) d-deform 1413 D 1413 S OV (v 25 ).
VlO CH 3 (4) s-deform 1373 C 1373 S
vu CH 3 (1) s-deform 1346 C 1346 S 1345 W
V12 CH 2 wag 1263 D 1263 W 1258 W OY (v 26 ).
V13 CC(12) stretch 1182 C 1182 S 1169 W
Vli CH 3 (4) rock 1089 C 1089 M 1087 M, p
V15 CC(34) stretch 997 C 997 999 W
Vie CH 3 (1) rock 939 C 939 951 W
Vtf CC(23) stretch 760 D 760 S 760 M, p
(liquid)
V18 CO ip-bend 590 C 590 S 591 W
vie CCC(123) deform 413 C 413 S 410 W
V 20 CCC(234) deform 260 C 260 S 264 W
a" V 21 CH 3 (1) d-stretch 2983 D 2983 S 2983 OV (vi, V 2 , ^ 22 ).
(liquid)
V 22 CH3(4) d-stretch 2983 D 2983 S 2983 OV (j>l, V 2 , V 21 ).
(liquid)
V 23 CH 2 d-stretch 2941 D 2941 S
(liquid)
V2\ CH 3 (4) d-deform 1460 D 1460 M 1450 M OY M.
CH 3 (1) d-deform 1413 D 1413 S OY U).
V26 CH 2 twist 1263 D 1263 W 1258 W OY (vu).
V27 CH 3 rock
(4) 1108 C 1108 W
V28 CH,(1) rock 952 C 952 sh 951 W
V29 CH 2 rock 768 D 768 S
(liquid)
V30 CO op-bend 460 C 460 VW
V31 CC(34) torsion 201 E CF [4].
CC(12) torsion 106 E CF [4].
V33 CC(23) torsion 87 C 87 W
References
[1] IR. A. Pozefsky and N. D. Coggeshall, Anal. Chem. 23, 1611 (1951).
[2] IR.R. J. E. Katon and F. F. Bentley, Spectrochim. Acta 19, 639 (1963).
[3] IR.Th. T. Shimanouchi, Y. Abe, and M. Mikami, Spectrochim. Acta, 24 A, 1037 (1968).
[4] IR.R.Th. M. Mikami, Ph.D. Thesis (University of Tokyo, 1969).

149
 Molecule: n-Butane CH3CH2CH2CH3 (trans form) No. 216
Symmetry C 2h Symmetry number d = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l
cm-1
(Matrix (Solid)
isolation)
dg Vi CH 3 d-stretch 2965 C ia 2965 (9) SF (v 2 o).
V2 CH 3 s-stretch 2872 C ia 2872 ( 8 )
vz CH 2 s-stretch 2853 D ia 2853 ( 8 )
VA CH 3 d-deform 1460 C ia 1460 (2) SF („ 22 ).
Vh CH 2 scis 1442 D ia 1442 (3)
V6 CH 3 s -deform 1382 C ia CF [91.
VI CH 2 wag 1361 D ia CF [9].
V8 CH 3 rock 1151 C ia 1151 (4)
V9 CC stretch 1059 C ia 1059 (5)
VlO CC stretch 837 C ia 837 (6)
Vu CCC deform 425 C ia 425 (4)
du V12 CH 3 d-stretch 2968 C 2968 S ia SF („„).
viz CH 2 a-stretch 2930 C 2930 S ia
Vu CH 3 d-deform 1461 C 1461 S ia SF (v 3 o),OY (^ 30 , ^3l)
vu CH 2 twist 1257 C 1257 W ia
(solid)
Vu CH rock
3 948 B 948 M ia
vn CH rock
2 731 B 731 S ia
vis CH -CH torsion
3 2 194 E ia CF [91.
V19 CH -CH torsion
2 2 102 E ia CF [9].
b„ V20 CH d-stretch
3 2965 C ia 2965 (9) SF (vi).
V21 CH a-stretch
2 2912 C ia 2912 (4)
V22 CH d-deform
3 1460 C ia 1460 (2) SF („ 4 ).
V2Z CH twist
2 1300 C ia 1300 (4)
^24 CH rock
3 1180 D ia CF [9].
V2b CH rock
2 803 D ia CF [9].
CH -CH torsion
3 2 225 E ia CF [9].
bu V21 CH d-stretch
3 2968 C 2968 S ia SF (vu).
V28 CH s-stretch
3 2870 C 2870 S ia
CH s-stretch
2 2853 E ia SF (v 3 ).
vzo CH d-deform
3 1461 C 1461 S ia SF (vu).
OY (vu, Vzi).
VZ1 CH 2 scis 1461 C 1461 S ia OY (vi4, ^ 30 ) •

VZ2 CH 3 s-deform 1379 B 1379 M ia

vzz CH 2 wag 1290 B 1290 W ia
VZI CC stretch 1009 C 1009 W ia
(solid)
vzz CH rock
3 964 B 964 M ia
Vzz CCC deform 271 E ia CF [9].

References
[1] R. N. Sheppard and G. J. Szasz, J. Chem. Phys. 17, 86 (1949).
[2] IR. D. W. E. Axford and D. H. Rank, J. Chem. Phys. 17, 430 (1949).
[3] R. T. Shimanouchi and S. Mizushima, J. Chem. Phys. 17, 1102 (1949).
[4] R. S. Mizushima and T. Shimanouchi, J. Amer. Chem. Soc. 71, 1320 (1949).
[5] IR.R. J. K. Brown, N. Sheppard, and D. M. Simpson, Phil. Trans. Roy. Soc. (London), 247 A, 35 (1954).
[6] Th. R. I. Podlovchenko and M. M. Sushchinskii. Opt. Speetrosc. 2, 49 (1957).
[7] IR. J. J. Comeford and J. H. Gould, J. Mol. Speetrosc. 5, 474 (1960).
[8] IR. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 19, 85 (1963).
[9] Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 117 (1963).

150
Molecule: n-Butane CH3CH2CH2CH3 (gauche form) No. 217
Symmetry C 2 Symmetry number 6 = 2

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm -1
(Liquid) (Liquid)
a Vi CH 3 d-stretch a
2968 C
V2 CH 3 d-stretch a
2968 C
V3 CH 2 a-stretch a
2920 D
Vi CH 3 s-stretch a
2870 C
Vh CH 2 s-stretch a
2860 D
V6 CH 3 d-deform a
1460 C
V7 CH 3 d-deform a
1460 C
V8 CH 2 scis a
1450 D
V9 CH 3 s-deform a
1380 C
VlO CH 2 wag 1350 C 1350 W
Vll CH 2 twist 1281 C 1281 ( 0 )
Vl2 CH 3 rock 1168 D 1168 ( 0 )
Vl3 CC stretch 1077 D 1077 (1)
Vl4 CH 3 rock 980 D 980 (2) OV (V 32 ).
Vlb CC stretch 827 D 827 ( 6 )
vn CH rock
2 788 C 788 M 789 (2)
CCC deform 320 C 320 (1)
Vis CH -CH torsion
3 2 201 E CF [51.
Vl9 CH -CH torsion
2 2 101 E CF [5].
b V20 CH d-stretch
3
a
2968 C
V21 CH d-stretch
3
a
2968 C
V 22 CH a-stretch
2
a
2920 D
V2 Z CH s-stretch
3
a
2870 C
V2i CH s-stretch
2
a
2860 D
V2b CH d-deform
3
a
1460 C
V26 CH d-deform
3
a
1460 C
V 21 CH scis
2
a
1450 D
V 2S CH s-deform
3
a
1380 C
CH wag
2 1370 D 1370 VW
V 30 CH twist
2 1233 C 1233 W
V31 CC stretch 1133 D 1133 M
V 32 CH 3 rock 980 D 980 (2) OV (r 14).
CH 3 rock 955 C 955 (lb)
V34 CH 2 rock 747 C 747 S
V 35 CCC deform 469 D CF [51.
V39 CH -CH
3 2 torsion 197 E CF [5].

a
Deduced from the corresponding frequencies of the trans form.

References
[1] R. N. Sheppard and G. J. Szasz, J. Chem. Phys. 17, 86 (1949).
[2] IR. D. W. E. Axford and D. H. Rank, J. Chem. Phys. 17, 430 (1949).
[3] R. S. Mizushima and T. Shimanouchi, J. Amer. Chem. Soc. 71, 1320 (1949).
[4] Th. R. I. Podlovchenko and M. M. Sushchinskii, Opt. Spectrosc. 2, 49 (1957).
[5] Th. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 21, 169 (1965).

151
Molecule : Benzene C 6H6 No. 218
Symmetry D 6h Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm~ l
(Gas) (Liquid)
dig V\ CH stretch 3062 C ia 3061.9 VS, p
Vi Ring stretch 992 C ia 991.6 VS, p
dig VS CH bend 1326 E ia 1326 VW
dlu V\ CH bend 673 B 673 S ia
biu Vh CH stretch 3068 C 3067.57 VW ia
(solid)
V6 Ring deform 1010 C 1010 W ia
(solid)
big VI CH bend 995 E ia ia OC (V19 + V7, Vi0 +V 7 ).

V8 Ring
O deform 703 E ia ia OC (vi9 + V Si V20 +V 8 ).

biu V9 Ring stretch 1310 C 1310 W ia

(liquid)
VlO CH bend 1150 C 1150 W ia
(liquid)
eig VII CH bend 849 C ia 848.9 M, dp
Glu Vll CH stretch 3063 E (3080 S 1 ia FR (l>i3 + Vu).
\3030 S
(liquid)
VIS Ring stretch + 1486 B 1486 S ia
deform
V14 CH bend 1038 B 1038 S ia
€2 g V15 CH stretch 3047 C ia 3046.8 S, dp
V16 Ring stretch 1596 E ia / 1606. 4 S, dp JFR ( vi + ns).
1 1584. 6 S, dp
V17 CH bend 1178 C ia 1178.0 S, dp
V18 Ring deform 606 C ia 605.6 S, dp
6lu V19 CH bend 975 C 975 W ia
(liquid)
VlO Ring
O deform 410 C f 417.7 ia
1 403.0 }
(solid)

References
[1] IR.R. N. Herzfeld, C. K. Ingold, and H. G. Poole, J. Chem. Soc. 316 (1946).
[2] IR. R. D. Mair and D. F. Hornig, J. Chem. Phys. 17, 1236 (1949).
[3] IR. H. Spedding and D. H. Whiffen, Proc. Roy. Soc. (London), Ser. A, 238, 245 (1956).
[4] Th. S. Califano and B. Crawford, Jr., Spectrochim. Acta 16, 889 (1960).
[5] Th. J. R. Scherer and J. Overend, Spectrochim. Acta 17, 719 (1961).
[6] IR. J. L. Hollenberg and D. A. Dows, J. Chem. Phys. 37, 1300 (1962).

152
Molecule : Benzene-d 6 CA No. 219
Symmetry D6h Symmetry number d = 12

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm-1
(Gas) (Liquid)
Ulg V\ CD stretch 2293 C ia 2292.6 VS,
V2 Ring stretch . . . 943 C ia 943.2 VS, p
a 2g VZ CD bend 1037 E ia ia OC (i'3 + J'l4, ^3 + ^16).

@2 u Vi CD bend 497 C 496.5 S ia

(liquid)
biu VZ CD stretch. . . . 2292 E 2292 VW ia
(solid)

[
970.48
VZ Ring deform. . . 969 C 969.77 ia
I 966.76
(solid)
b<i Q Vl CD bend 827 E ia ia OC (v +V7 19 ).

VZ Ring deform. . . 601 E ia ia OC (vz +^ 19 ).

[1287.51
t>2u V9 Ring stretch . . . 1286 C 1286.41 la
(1285.14
(solid)
VlQ CD bend 824 C f 825.2 13
[
822.57 1

(solid)
eig Vll CD bend 662 C ia 661.7 M, dp
eiu V12 CD stretch 2287 C 2287 S ia
VIZ Ring stretch + 1335 B 1335 M ia
deform
Vl4 CD bend 814 B 814 S ia
62 g Viz CD stretch 2265 C ia 2264.9 S, dp
Viz Ring stretch . . . 1552 C ia 1551.5 S, dp
vn CD bend 867 C ia 867.3 S, dp
viz Ring deform. . . 577 C ia 577.4 M, dp
799.91
797.37
^2u V19 CD bend 795 C 794.64 la
790.9
790.3
(solid)
V20 Ring deform. . . 352 E ia ia OC (^4 + ^ 20 , V 14 +V 20 ).

References
[1] IR.R. N. Herzfeld, C. K. Ingold, and H. G. Poole, J. Chem. Soc. 316 (1946).
[2] Th. S. Califano and B. Crawford, Jr., Spectrochim. Acta 16, 889 (1960).
[3] Th. J. R. Scherer and J. Overend, Spectrochim. Acta 17, 719 (1961).
[4] IR. D. A. Dows and A. L. Pratt, Spectrochim. Acta 18, 433 (1962).
[5] IR. J. L. Hollenberg and D. A. Dows, J. Chem. Phys. 37, 1300 (1962).

153
Molecule : Cyclohexane C Hi 2
6 No. 220
Symmetry D 3d Symmetry number d = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm -1 cm-1
(Gas) (Liquid)
dig Vi CH 2 a-stretch 2930 E ia (2938 VS, p \FR (2*.).
\2923 VS, p 1
V2 CH 2 s-stretch 2852 C ia 2852 VS, p
V3 CH 2 scis 1465 C ia 1465 M, p
Vi CH 2 rock 1157 C ia 1157 S, p
Vh CC stretch 802 C ia 802 VS, p
V6 CCC deform + CC 383 C ia 383 M, p
torsion
d\u V7 CH 2 twist 1383 C a
1383 ia
V8 CH 2 wag 1157 C a
1157 ia
V9 CC stretch + CC 1057 C a
1057 ia
torsion
a2 g VlO CH 2 wag 1437 C a
1437 ia
Vll CH 2 twist 1090 C a
1090 ia
d2u V \2 CH 2 a-stretch 2915 E 2915 M ia
CH 2 s-stretch 2860 E ia SF (* 2 , I>18, J/ 2 6).
vu CH 2 scis 1437 C 1437 M ia
Vl5 CH 2 rock 1030 D / 1040 M ia FR (V23 + V 32 ).
1016 M
1
\ /
V16 CCC deform 523 A 523 W ia
en CH a-stretch
2 2930 E ia SF (n, V 12 , v 2 5 ).
Vl 8 CH s-stretch
2 2897 E ia 2897 M, vb
Vl9 CH 2 scis 1443 C ia 1443 S, dp
V 20 CH 2 wag 1347 C ia 1347 S, dp
V 21 CH 2twist 1266 C ia 1266 VS, dp
V 22 CC stretch 1027 C ia 1027 VS, dp
V23 CH 2 rock 785 C a
785 785 VW,dp
V24 CCC deform + CC 426 C ia 426 S, dp
torsion
€u V25 CH 2 a-stretch 2933 A 2933 YS ia
V26 CH 2 s-stretch 2863 A 2863 VS ia
V27 CH 2 scis 1457 A 1457 VS ia
V28 CH 2 wag 1355 B 1355 W ia
V29 CH 2 twist 1261 A 1261 S ia
V30 CH 2 rock 907 B 907 S ia
V31 CC stretch 863 A 863 S ia
V32 CCC deform. + CC 248 C 248 VW ia
torsion (liquid)

a Observed in the crystalline state at about 90 K [8].

References
[1] R. A. Langseth and B. Bak, J. Chem. Phys. 8, 403 (1940).
[2] Th. C. W. Beckett, K. S. Pitzer, and R. Spitzer, J. Amer. Chem. Soc. 69, 2488 (1947).
[3] R. N. I. Peokof’eva, L. M. Sverdlov and M. M. Sushchinskii, Opt. Spectrosc. 15, 250 (1963).
[4] IR. S. Abramowitz and R. P. Bauman, J. Chem. Phys. 39, 2757 (1963).
[5] IR.Th. H. Takahashi, T. Shimanouchi, K. Fukushima, and T. Miyazawa, J. Mol. Spectrosc. 13, 43 (1964).
[6] IR.R. F. A. Miller and H. R. Colob, Spectrochim. Acta 20, 1517 (1964).
[7] Th. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 21, 169 (1965).
[8] IR. D. A. Dows, J. Mol. Spectrosc. 16, 302 (1965).

154
Molecule: Cyclohexane-di 2 CeD^ No. 221
Symmetry D 3d Symmetry number 6 = 6

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cmr 1
(Gas) (Liquid)
dig vi CD 2 a-stretch 2152 C ia 2152 VS, p
Vi CD 2 s-stretch 2082 C ia 2082 VS, p
vz CD 2 scis 1117 C ia 1117 M, p
Vi CD 2 rock 1012 C ia 1012 W, p
V5 CC stretch 723 C ia 723 VS, p
V6 CCC deform. + CC 298 C ia 298 W, p
torsion
aiu Vi CD 2 twist 864 E ia ia CF [4].
V8 CD 2 wag 842 E ia ia CF [4].
V9 CC stretch. + CC 1187 E ia ia CF [4].
torsion
dig VlO CD 2 wag 1126 E ia ia CF [4].
Vii CD 2 twist 778 E ia ia CF [4].
diu Vll CD 2 a-stretch 2206 C 2206 VS ia OV (*26).
Viz CD 2 s-stretch 2108 C 2108 VS ia OV (, 26 ).
Vll CD 2 scis 1091 B 1091 VS ia
VIZ CD 2 rock 917 A 917 VS ia
Vl6 CCC deform 395 B 395 S ia
eg vn CD 2 a-stretch 2199 C ia 2199 VS, dp
Vl8 CD s-stretch 2104 C ia 2104 VS, dp
V19 CD 2 scis 1071 C ia 1071 M, dp
VlO CD 2 wag 1212 C ia 1212 M, dp
Vll CD 2 twist 937 C ia 937 S, dp
Vll CC stretch 795 C ia 795 S, dp
VIZ CD rock
2 637 C ia 637 W, dp
Vii CCC deform. + CC 373 C ia 373 M, dp
torsion
Gu Viz CD 2 a-stretch 2206 C 2206 VS ia OV (, 12 ).
V16 CD 2 s-stretch 2108 C 2108 VS ia OV (, 13 ).
Vn CD 2 scis 1069 C 1069 M ia
(liquid)
Vl8 CD 2 wag 1165 A 1165 VS ia
Vl9 CD 2 twist 991 A 991 VS ia
Vzo CD 2 rock 687 B 687 S ia
V 31 CC stretch 720 A 720 S ia
Vzi CCC deform. + CC 203 C ia CF [4].
torsion

References
[1] IR. S. Abramowitz and R. P. Bauman, J. Chem. Phys. 39, 2757 (1963).
[2] R. N. I. Peokof’eva, L. M. Sverdlov, and M. M. Sushchinskii, Opt. Spectrosc. 15, 250 (1963).
[3] IR.R. F. A. Miller and H. R. Golob, Spectrochim. Acta 20, 1517 (1964).
[4] IR.R.Th. H. Takahashi and T. Shimanouchi, to be published.

155
Molecule: Poly (methylene) (CH n 2) No. 222
Symmetry Dh 2 Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm-1 cm -1
(Solid) (Solid)
ag Vi CH 2 s-stretch 2848 C ia 2848 S
Vi CH 2 scis 1440 C ia M 1440
V3 CC stretch 1131 C ia M 1131
du V4 CH 2 twist
a
1050 D ia, 1050 VW ia
big Vb CH 2 wag 1370 D ia 1370 VW
V6 CC stretch 1061 C ia 1061 M
b\u v-i CH 2 a-stretch 2919 C 2919 S ia
V8 CH 2 rock 725 C b
/ 731 S
1
ia
\ 720 S /
big Vg CH 2 twist 1295 C ia 1295 M
b%u VlO CH 2 s-stretch 2851 C 2851 S ia
Vll CH 2 scis 1468 C b
f 1473 S 1 ia
\1463 S /
bzg vn CH 2 a-stretch 2883 C ia 2883 S
VIZ CH 2 rock 1168 C ia 1168 W
bzu VIA CH 2 wag 1176 C 1176 VW ia

a 1063 cm 1
is given to this mode in ref. 6.
b Doublet due to the crystal field effect [1, 8].

References
[1] IR.Th. S. Krimm, C. Y. Liang, and G. B. B. M. Sutherland, J. Chem. Phys. 25, 549 (1956).
[2] R. J. R. Nielsen and A. H. Woollett, J. Chem. Phys. 26, 1391 (1957).
[3] IR. R. G. Snyder, J. Mol. Spectrosc. 4, 411 (1960).
[4] IR. J. R. Nielsen and R. F. Holland, J. Mol. Spectrosc. 4, 488 (1960); 6, 394 (1961).
[5] Th. M. Tasumi, T. Shimanouchi, and T. Miyazawa, J. Mol. Spectrosc. 9, 261 (1962).
[6] IR.Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 85, 117 (1963).
[7] R. R. G. Brown, J. Chem. Phys. 38, 221 (1963).
[8] Th. M. Tasumi and T. Shimanouchi, J. Chem. Phys. 43, 1245 (1965).
[9] IR.Th. R. G. Snyder, J. Mol. Spectrosc. 23, 224 (1967).
[10] IR. R. G. Snyder, J. Chem. Phys. 47, 1316 (1967).
[11] R. R. G. Snyder, J. Mol. Spectrosc. 36, 222 (1970).

156
Molecule: Poly(methylene-d2)n (CD 2 ) No. 223
Symmetry D 2h Symmetry number d = 4

Sym. Approximate Selected

species No. type of mode value of Infrared Raman Comments
frequency

cm~ l cm -1
(Solid) (Solid)
ttg v\ CD 2 s-stretch 2102 C ia 2102 S
Vi CD 2 scis 1146 C ia 1146 M
V3 CC stretch 966 E ia 966 VW
du V4 CD 2 twist 743 E ia ia CF [5].
b\g Vh CD 2 wag 1249 C ia 1249 W
Ve CC stretch 820 E ia CF [5].
bin vi CD 2a-stretch 2192 C 2192 S ia
V8 CD 2 rock 526 C a
/ 528 M ia
\
522 M 1
J

big V9 CD 2 twist 916 C ia 916 M

bin Via CD 2 s-stretch 2088 C 2088 S ia
vn CD 2 scis 1090 C a
/ 1092 S 1 ia
\1087 S J

big Vli CD 2 a-stretch 2197 C ia 2197 M

vu CD 2 rock 991 C ia 991 M
b% u vu CD 2 wag 889 E ia CF [5].

a
Doublet due to the crystal field effect [5].

References
[1] IR. N. Sheppard and G. B. B. M. Sutherland, Nature 159, 739 (1947).
[2] IR. Gagnon, and A. Cambron, Can. J. Res. B28, 256 (1950).
L. C. Leitch, P. E.
[3] R. R. G. Brown, J. Chem. Phys. 38, 221 (1963).
[4] IR. M. Tasumi, T. Shimanouchi, H. Tanaka, and S. Ikeda, J. Polymer Sci. A2, 1607 (1964).
[5] IR.Th. M. Tasumi and T. Shimanouchi, J. Chem. Phys. 43, 1245 (1965).

157
 - -

5. Empirical Formula Index

In this index molecules are divided into two groups: (a) those containing no carbon atoms, which are
arranged with the elemental symbols of the empirical formulas in alphabetical order and are listed alpha-
betically, and in ascending order of the empirical formula subscripts; (b) molecules containing carbon, which
are ordered in the same way except that carbon is listed first and hydrogen second. No distinction is made
for isotpic species in the empirical formula; this deuterium is listed as H.

Compounds Not Containing Carbon

Empirical formula Name Molecule No. Empirical formula Name Molecule No.
AsH 3 Arsine 21 F 6 W Tungsten hexa fluoride 53
AsH 3 Arsine -d 3 22 GeH 4 Germane 33
BH2 6 Diborane- 11 B 2 H 6 55 GeH 4 Germane -di 34
BH2 6 Diborane- 10 B2H6 56 GeH 4 Germane -d 2 35
BH2 6 Diborane- 10 B2D6 57 GeH 4 Germane-d 3 36
BrCl 3 Si Bromotrichlorosilane 45 GeH 4 Germane -d 4 37
BrH 3 Si Silyl bromide 44 H0 2 Water 4
B^ChSi Dibromodichlorosilane 49 H0 2 Water-di 5
Br 3 ClSi T ribromochlorosilane 47 H0 2 Water-d 2 6
Br4 Ge Germanium tetrabromide 39 HS 2 Hydrogen sulfide 9
Br4 Si Silicon tetrabromide 31 hs 2 Deuterium sulfide 10
Br4 Sn Tin tetrabromide 41 H Se2 Hydrogen selenide 12
ClH 3 Si Silyl chloride 43 H Se2 Hydrogen deuterium selenide 13
ClI 3 Si Chlorotriiodosilane 48 hn 3 Ammonia 14
C1 2 0 Oxygen dichloride 8 hn 3 Ammonia -d 3 15
Cl 3 ISi Trichloroiodosilane 46 hp 3 Phosphine 17
C1 3 P Phosphorus trichloride 20 hp 3 Phosphine-d 3 18
Cl4 Ge Germanium tetrachloride 38 H Sb3 Stibine 23
Cl 4 Si Silicon tetrachloride 30 H Sb3 Stibine-d 3 24
Cl 4 Sn Tin tetrachloride 40 H Si4 Silane 25
FH 3 Si Silyl fluoride 42 H Si4 Silane -d 2 26
F 20 Oxygen difluoride 7
H Si Silane-d 3 27
4
fn3 Nitrogen trifluoride 16
H Si 28
4 Silane-d 4
fp3 Phosphorus trifluoride 19
I 4 Si Silicon tetraiodide 32
F 4 Si Silicon tetrafluoride 29
F Mo
3 Molybdenum hexafluoride 52
N0 2 Nitrous oxide 1

fs6 Sulfur hexafluoride 50 N0 2 Nitrous oxide- 14 N NO

16 2

F 6 Se Selenium hexafluoride 51 N0 2 Nitrous oxide 15

N20 3

FU6 Uranium hexafluoride 54 0 2 S Sulfur dioxide 11

Compounds Containing Carbon

Empirical formula Name Molecule No. Empirical formula Name Molecule No.

CBrCl 3 Bromotrichloromethane 93 CHBr 3 Tribromomethane-dj 92

CBrN Cyanogen bromide-79 BrCN 66 CHC1 3 Trichloromethane 89
CBrN Cyanogen bromide- 81 BrCN 67 chci 3 Trichloromethane-di 90
CBr 2 Cl 2 Dibromodichloromethane 101 chf 3 T rifluorome thane 88
CBr Cl 3 T r ibromochlor omethan e 94 CHN Hydrogen cyanide 62
CBr 4 Carbon tetrabromide 78 CHN Deuterium cyanide 63
CC1N Cyanogen chloride- 36 ClCN 64 CH BrCl 2 Bromochloromethane 102
CC1N Cyanogen chloride- 37 ClCN 65 CH BrCl 2 Bromochlorometha ne -di 103
CC1 4 Carbon tetrachloride 77 CH BrCl 2 Bromochloromethane -d 2 104
cf 4 Carbon tetrafluoride 76 CH2Br2 Dibromomethane 98
CI 4 Carbon tetraiodide 79 CH2Br2 Dibromomethane -di 99
COS Carbonyl sulfide 61 CH Br2 2 Dibromomethane -d 2 100
C0 2 Carbon dioxide 58 CH CI 2 2 Dichloromethane 95
C0 2 Carbon dioxide 13 C02 59 CH CI 2 2 Dichloromethane -di 96
cs 2 Carbon disulfide 60 CH CI 2 2 Dichloromethane -d 2 97
CHBr 3 Tribromomethane 91 CH 0 2 Formaldehyde 68

158
Empirical formula Name Molecule No. Empirical formula Name Molecule No.

ch o 2 F orma ldehy de -di 69 CHN 2 3 Methyl isocyanide -d 3 146

ch o 2 F ormaldehy de -d 2 70 CH 2 4 Ethylene 124
ch o 2 2 Formic acid 105 ch 2 4 Ethylene -d 4 125
ch o 2 2 Formic acid-d 2 106 C H BrCl
2 4 l-Bromo-2-chloroethane, trans form 164
CH Br 3 Methyl bromide 84 C H BrCl
2 4 l-Bromo-2-chloroethane, gauche form 165
CH Br 3 Methyl bromide -d3 85 C H Br
2 4 2 1 2-Dibromoethane, trans form
, 162
CH C1 3 Methyl chloride 82 C H Br
2 4 2 1 ,2-Dibromoethane, gauche form 163
ch ci 3 Methyl chloride-d 3 83 C H C1
2 4 2 1 ,2-Dichloroethane, trans form 160
ch f 3 Methyl fluoride 80 c h ci
2 4 2 1,2-Dichloroethane, gauche form 161
ch f 3 Methyl fluoride -d 3 81 cho 2 4 Ethylene oxide 149
ch i 3 Methyl iodide 86 cho 2 4 Ethylene oxide-d4 150
ch i 3 Methyl iodide -d 3 87 cho 2 4 Acetaldehyde 151
ch 4 Methane 71 cho 2 4 Acetaldehyde -di 152
ch 4 Methane -di 72 cho 2 4 Acetaldehyde -d 4 153
ch 4 Methane-d 2 73 cho 2 4 2 Methyl formate 170
ch 4 Methane-d 3 74 cho 2 4 2 Methyl formate -di 171
ch 4 Methane-d 4 75 cho 2 4 2 Methyl formate-d 3 172
CH 0 (Gas)
4 Methanol 107 cho 2 4 2 Methyl formate-d 4 173
ch o 4 Methanol 108 cho 2 4 2 Acetic acid 174
(Liquid) cho 2 4 2 Acetic acid-di 175
CH 0 4 (Gas) Methanol-di 109 C H Si
2 4 Silylacetylene 148
ch o 4 Methanol-di 110 C H Br
2 5 Bromoethane 168
(Liquid) C H C1
2 5 Chloroethane 167
CH 0 4 (Gas) Methanol-d 3 111 chf 2 5 Fluoroethane 166
ch o 4 Methanol-d 3 112 chn 2 5 Ethylene imine 169
(Liquid) CH 2 3 Ethane 154
CH 0 (Gas)
4 Methanol-d4 113 ch 2 6 Ethane-d 3 155
CH N S Methylamine 114 ch 2 6 Ethane -d6 156
ch n 5 Methylamine-d 2 115 C HeO
2 Dimethylether 176
ch n 5 Methylamine -d 3 116 C HeO
2 Dimethylether -d 3 177
ch n 5 Methylamine-ds 117 CHN 3 2 2 Malononitrile 183
C Br
2 4 Tetra bromoethy lene 128 chn 3 2 2 M a lononitrile -d 2 184
C Br
2 6 Hexabromoethane 159 ch 3 4 Allene 178
C C1 F
2 2 2 Trans-1 2-Dichloro-l 2-
,
,
138 ch 3 4 M ethylacetylene 179
difluoroethylene ch 3 4 Methylacetylene-di 180
c ci f
2 2 2 1 ,
l-Dichloro-2 2-difluoroethylene
, 142 ch 3 4 Methylacetylene-d 3 181
C C1
2 4 T etrachloroethylene 127 ch 3 4 Methylacetylene-ch 182
C C1
2 6 Hexachloroethane 158 cho 3 4 Propenal 185
cf
2 4 Tetra fluoroethylene 126 chn 3 5 Ethylcyanide 188
cf
2 6 Hexafluoroethane 157 ch 3 6 Cyclopropane 186
C HBr
2 Bromoacetylene 123 ch 3 6 Cyclopropane -d6 187
C HC1
2 Chloroacetylene 122 cho 3 6 Acetone 189
c hf
2 Fluoroacetylene 121 cho 3 6 Acetone -d 3 190
ch
2 2 Acetylene 118 C HeO3 Acetone -d6 191
ch
2 2 Acetylene-di 119 C He0 3 2 Methyl acetate 197
ch
2 2 Acetylene-d 2 120 C He0 3 2 M ethyl -d -acetate3 198
c h ci
2 2 2 Trans-1 2-Dichloroethylene
, 132 C He0 3 2 Methyl acetate-d 3 199
c h ci
2 2 2 Trans-1 2-Dichloroethylene-di
, 133 C He0 3 2 Methyl acetate-d6 200
c h ci
2 2 2 Trans-1 2-Dichloroethylene-d 2
, 134 CH 3 8 Propane 192
c h ci
2 2 2 Cis-1 2-Dichloroethylene
, 135 c h8 3 Propane -d 3 193
c h ci
2 2 2 Cis-1 2-Dichloroethylene-di
, 136 ch 3 8 Propane-d 2 194
c h ci
2 2 2 Cis-1 2-Dichloroethylene-d 2
, 137 ch 3 8 Propane-d6 195
c h ci
2 2 2 1 , 1-Dichloroethylene 139 ch 3 8 Propane-d 8 196
c h ci
2 2 2 1 1-Dichloroethylene -di
, 140 ch 4 2 Butadiyne 201
c h ci
2 2 2 1 ,
l-Dichloroethylene-d 2 141 cho 4 4 Furan 202
chf
2 2 2 Cis-1 2-Difluoroethylene
, 129 chs 4 4 Thiophene 203
chf
2 2 2 Cis-1 2-Difluoroethylene-di
, 130 chs 4 4 Thiophene -d4 204
chf
2 2 2 Cis-1 2-Difluoroethylene-d 2
, 131 ch 4 6 1 3 -Butadiene
, 205
chno 2 2 2 1,2, 5-Oxadiazole 147 ch 4 6 1 3 -Butadiene -di, trans
, 206
chn 2 3 Methyl cyanide 143 ch 4 6 1 3-Butadiene-l 1 2-d 3
,
,
, 207
chn 2 3 Methyl cyanide -d 3 144 ch 4 6 1 , 3-Butadiene-l ,1,4, 4-d4 208
chn 2 3 Methyl isocyanide 145 ch 4 6 1 , 3-Butadiene-d6 209

159
Empirical formula Name Molecule No. Empirical formula Name Molecule No.

c 4 h 6 2-Butyne 210 c h 10
4 n-Butane, gauche form 127
c 4 h 8 Cyclobutane 211 ch
6 6 Benzene 218
c 4 h 8 Cyclobutane-d 8 212 ch
6 6 Benzene-d6 219
c 4 h 8 2 -M ethylpropene 213 c h 12
6 Cyclohexane 220
c 4 h 8 2-Methyl-d3-propene-3 3 3-ds
, , 214 c h 12
6 Cyclohexane -di 2 221
c 4 h08 2-Butanone, trans form 215 (CH 2 )n Poly (methylene) 222
c 4 h 10 n-Butane, trans form 216 (CH 2)n Poly (methylene -d 2 ) 223

160
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Tables of Molecular Vibrational Frequencies June 1972

6. Performing Organization Code
Consolidated Volume I

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Takehiko Shimanouchi
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16. ABSTRACT (A 200-word or less factual summary of most significant information. If document includes a significant
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The compilations of fundamental vibrational frequencies of molecules previously

published as NSRDS-NBS 6, NSRDS-NBS 11, and NSRDS-NBS 17 have been revised and
extended to 52 additional molecules. This consolidated volume includes data on
a total of 223 molecules. Selected values of the fundamental vibrational
frequencies are given for each molecule, together with observed infrared and
Raman spectral data and citations to the original literature. The selection
of vibrational fundamentals has been based on careful studies of the spectral
data and comprehensive normal- coordinate analyses. An estimate of the accuracy
of the selected values is included. The tables provide a convenient source of
information for those who require vibrational energy levels and related
properties in molecular spectroscopy, thermodynamics, analytical chemistry, and
other fields of physics and chemistry.

17. KEY WORDS (Alphabetical order, separated by semicolons)

Fundamental frequencies; infrared spectra; polyatomic molecules; Raman spectra;

vibrational frequencies .

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NSRDS-NBS 1, National Standard Reference Data System- NSRDS-NBS 15, Molten Salts: Vol. 1, Electrical Conductance,
Plan of Operation, by E. L. Brady and M. B. Wallenstein, Density, and Viscosity Data, by G. J. Janz, F. W. Dampier, G. R.
1964 (15 cents), SD Catalog No. C13.48:l. Lakshminarayanan, P. K. Lorenz, and R. P. T. Tomkins, 1968 ($3),
NSRDS-NBS 2, Thermal Properties of Aqueous Uni-univalent SD Catalog No. C13.48:15/Vol.l.
Electrolytes, by V. B. Parker, 1965 (45 cents), SD Catalog No. NSRDS-NBS 16, Thermal Conductivity of Selected Materials,
C13.48:2. Part 2, by C. Y. Ho, R. W. Powell, and P. E. Liley, 1968 ($2),
NSRDS-NBS 3, Sec. 1, Selected Tables of Atomic Spectra, SD Catalog No. C13.48:16/Pt.2.
Atomic Energy Levels and Multiplet Tables, Si ii, Si hi,
NSRDS-NBS 17, Tables of Molecular Vibrational Frequencies,
Si iv, by C. E. Moore, 1965 (35 cents), SD Catalog No. Part 3, by T. Shimanouchi, 1968 (30 cents), SD Catalog No.
C13.48:3/Sec.l. C13.48:17/Pt.3.
NSRDS-NBS 3, Sec. 2, Selected Tables of Atomic Spectra, NSRDS-NBS 18, Critical Analysis of the Heat-Capacity Data
Atomic Energy Levels and Multiplet Tables, Si i, by C. E.
of the Literature and Evaluation of Thermodynamic Prop-
Moore, 1967 (20 cents), SD Catalog No. C13.48:3/Sec.2. erties of Copper, Silver, and Gold From 0 to 300°K, by G. T.
NSRDS-NBS 3, Sec. 3, Selected Tables of Atomic Spectra, Furukawa, W. G. Saba, and M. L. Reilly, 1968 (40 cents), SD
Atomic Energy Levels and Multiplet Tables, C i, C ii, C m, Catalog No. C13.48:18.
Civ, Cv, Cvi, by C. E. Moore, 1970 ($1), SD Catalog No.
NSRDS-NBS 19, Thermodynamic Properties of Ammonia as
C13.48:3/Sec.3.
an Ideal Gas, by L. Haar, 1968 (20 cents), SD Catalog No.
NSRDS-NBS 3, Sec. 4, Selected Tables of Atomic Spectra,
C13.48:19.
Atomic Energy Levels and Multiplet Tables, N iv, N v, N vi, N vu,
NSRDS-NBS 20, Gas Phase Reaction Kinetics of Neutral
by C. E. Moore, 1971 (55 cents), SD Catalog No. C13.48:3/Sec. 4.
Oxygen Species, by H. S. Johnston, 1968 (45 cents), SD Cata-
NSRDS-NBS 4, Atomic Transition Probabilities, Vol. I, Hydrogen
log No. C13.48:20.
Through Neon, by W. L. Wiese, M. W. Smith, and B. M. Glennon,
1966 ($2.50),SD Catalog No. C13.48:4/Vol.l. NSRDS-NBS 21, Kinetic Data on Gas Phase Unimolecular Re-

NSRDS-NBS The Band Spectrum of Carbon Monoxide, by actions, by S. W. Benson and H. E. O’Neal, 1970 ($7), SD
5,
P. H. Krupenie, 1966 (70 cents), SD Catalog No. C13.48:5. Catalog No. C13.48:21.

NSRDS-NBS Tables of Molecular Vibrational Frequencies,

NSRDS-NBS 22, Atomic Transition Probabilities, Vol. II, Sodium
6,
Part by T. Shimanouchi, 1967 (40 cents), SD Catalog No. Through Calcium, A Critical Data Compilation, by W. L. Wiese,
1,

C13.48:6/Pt.l. M. W. Smith, and B. M. Miles, 1969 ($4.50), SD Catalog No.

NSRDS-NBS Temperature Decom- C13.48:22/Vol.ll.
7, High Properties and
position of Inorganic Salts, Part 1. Sulfates, by K. H. Stern NSRDS-NBS 23, Partial Grotrian Diagrams of Astrophyslcal
and E. L. Weise, 1966 (35 cents), SD Catalog No. C13.48:7/Pt.l. Interest, by C. E. Moore and P. W. Merrill, 1968 (55 cents),

NSRDS-NBS 8, Thermal Conductivity of Selected Materials, SD Catalog No. C13.48:23.

by R. W. Powell, C. Y. Ho, and P. E. Liley, 1966 ($3). PB189698* NSRDS-NBS 24, Theoretical Mean Activity Coefficients of Strong

NSRDS-NBS 9, Tables of Bimolecular Gas Reactions, by A. F. Electrolytes in Aqueous Solutions from 0 to 100° C, by Walter J.

Trotman-Dickenson and G. S. Milne, 1967 ($2), SD Catalog No. Hamer, 1968 ($4.25), SD Catalog No. C13.48:24.
C13.48:9. NSRDS-NBS 25, Electron Impact Excitation of Atoms, by B. L.

NSRDS-NBS 10, Selected Values of Electric Dipole Moments Moiseiwitsch and S. J. Smith, 1968 ($2), SD Catalog No.
for Molecules in the Gas Phase, by R. D. Nelson, Jr., D. R. C13.48:25.
Lide, Jr., and A. A. Maryott, 1967 (40 cents), SD Catalog No. NSRDS-NBS 26, Ionization Potentials, Appearance Potentials,
C13.48:10. and Heats of Formation of Gaseous Positive Ions, by J. L
NSRDS-NBS 11, Tables of Molecular Vibrational Frequencies, Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl,
Part 2, by T. Shimanouchi, 1967 (30 cents), SD Catalog No. and F. H. Field, 1969 ($4), SD Catalog No. C13.48:26.
C13.48:ll/Pt.2. NSRDS-NBS Thermodynamic Properties of Argon from the
27,
NSRDS-NBS 12, Tables for the Rigid Asymmetric Rotor: Trans- Triple Point to 300 K at Pressures to 1000 Atmospheres, by
formation Coefficients from Symmetric to Asymmetric Bases A. L. Gosman, R. D. McCarty, and J. G. Hust, 1969 ($1.25),
and Expectation Values of P|, P£, and P#, by R. H. SD Catalog No. C13.48:27.
Schwendeman, 1968 (60 cents), SD Catalog No. C13.48:12. NSRDS-NBS 28, Molten Salts: Vol. 2, Section 1, Electrochemistry
NSRDS-NBS 13, Hydrogenation of Ethylene on Metallic Catalysts,
of Molten Salts: Gibbs Free Energies- and Excess Free Energies
by J. Horiuti and ,K. Miyahara, 1968 ($1), SD Catalog No.
From Equilibrium-Type Cells, by G. J. Janz and C. G. M. Dijkhuis.
C13.48:13.
Section 2, Surface Tension Data, by G. J. Janz, G. R.
NSRDS-NBS 14, X-Ray Wavelengths and X-Ray Atomic Energy Lakshminarayanan, R. P. T. Tomkins, and J. Wong, 1969 ($2.75),
Levels, by J. A. Bearden, 1967 (40 cents), SD Catalog No. SD Catalog No. C13.48:28/Vol.2.
C13.48:14.
NSRDS-NBS 29, Photon Cross Sections, Attenuation Coefficients,
*
Available from National Technical Information Service, Springfield, and Energy Absorption Coefficients From 10 keV to 100 GeV,
Virginia 22151. by J. H. Hubbell, 1969 (75 cents), SD Catalog No. C13.48:29.
NSRDS-NBS 30, High Temperature Properties and Decomposition NSRDS-NBS 35, Atomic Energy Levels as Derived From the
23 24
of Inorganic Salts, Part 2. Carbonates, by K. H. Stern and E. L. Analyses of Optical Spectra. Vol. I, ’H to V; Vol. II, Cr to
42 s7
Hf to 89 Ac, by C.
41 72
Weise, 1969 (45 cents), SD Catalog No. C13.48:30/Pt. 2. Nb; Vol. Ill, Mo to La, E. Moore,
NSRDS-NBS 31, Bond Dissociation Energies in Simple Molecules, 1971 (In preparation), SD Catalog No. C13.48:35/Vols. I, II,

by B. deB. Darwent, 1970 (55 cents), SD Catalog No. C13.48:31. and III.

NSRDS-NBS 32, Phase Behavior in Binary and Multicomponent NSRDS-NBS 36, Critical Micelle Concentrations of Aqueous Sur-
Systems at Elevated Pressures: n-Pentane and Methane-n-Pen- factant Systems, by P. Mukerjee and K. J. Mysels, 1971 ($3.75),
tane, by V. M. Berry and B. H. Sage, 1970 (70 cents), SD Catalog SD Catalog No. C13.48:36.
No. C13.48:32. NSRDS-NBS 37, JANAF Thermochemical Tables, 2d Edition, by
NSRDS-NBS 33, Electrolytic Conductance and the Conductances D. R. Stull, H. Prophet, et al., 1971 ($9.75), SD Catalog No.

of the Halogen Acids in Water, by W. J. Hamer and H. J. C13.48:37.

DeWane, 1970 (50 cents), SD Catalog No. C13.48:33. NSRDS-NBS 38, Critical Review of Ultraviolet Photoabsorption
NSRDS-NBS 34, Ionization Potentials and Ionization Limits Cross Sections for Molecules of Astrophysical and Aeronomic
Derived from the Analyses of Optical Spectra, by C. E. Moore, Interest, by R. D. Hudson, 1970 ($1), SD Catalog No. C13.48:38.
1970 (75 cents), SD Catalog No. C13.48.-34.

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