CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

MP2=FULL/aug-cc-pVTZ

Scale factor	How many	Source
Molecules	Vibrations
0.951 ± 0.023	155	1281	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.951 ± 0.023

155

1281

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4517	4161	0.921	1	1
LiH	Lithium Hydride	1	Σ	1433	1360	0.949	2	2
Li₂	Lithium diatomic	1	Σ_g	339	346	1.022	3	3
NaH	sodium hydride	1	Σ	1187	1133	0.955	4	4
Na₂	Sodium diatomic	1	Σ_g	181	158	0.871	5	5
BeH	beryllium monohydride	1	Σ	2185	1987	0.909	6	6
BH	Boron monohydride	1	Σ	2470	2269	0.919	7	7
C₂	Carbon diatomic	1	Σ_g	1908	1827	0.958	8	8
SiH	Silylidyne	1	Σ	2101	1971	0.938	9	9
Si₂	Silicon diatomic	1	Σ_g	526	507	0.964	10	10
NH	Imidogen	1	Σ	3430	3126	0.911	11	11
CN	Cyano radical	1	Σ	2916	2042	0.700	12	12
N₂	Nitrogen diatomic	1	Σ_g	2220	2330	1.049	13	13
		1	Σ_g	1753	1733	0.989	13	14
PH	phosphorus monohydride	1	Σ	2437	2276	0.934	14	15
		1	Σ	2459	2319	0.943	14	16
		1	Σ	2460	2319	0.943	14	17
PN	Phosphorus mononitride	1	Σ	1193	1323	1.109	15	18
P₂	Phosphorus diatomic	1	Σ_g	738	775	1.051	16	19
OH	Hydroxyl radical	1	Σ	3820	3570	0.935	17	20
LiO	lithium oxide	1	Σ	808	799	0.989	18	21
BeO	beryllium oxide	1	Σ	1427	1435	1.005	19	22
CO	Carbon monoxide	1	Σ	2137	2143	1.003	20	23
		1	Σ	2523			20	24
NaO	sodium monoxide	1	Σ	478			21	25
MgO	magnesium oxide	1	Σ	1000	775	0.775	22	26
SiO	Silicon monoxide	1	Σ	1188	1230	1.035	23	27
HS	Mercapto radical	1	Σ	2773	2599	0.937	24	28
CS	carbon monosulfide	1	Σ	1308	1272	0.972	25	29
SO	Sulfur monoxide	1	Σ	1141	1138	0.998	26	30
		1	Σ	1021	1054	1.033	26	31
SiS	silicon monosulfide	1	Σ	753	744	0.989	27	32
S₂	Sulfur diatomic	1	Σ_g	721	720	0.999	28	33
HF	Hydrogen fluoride	1	Σ	4138	3961	0.957	29	34
LiF	lithium fluoride	1	Σ	892	896	1.005	30	35
CF	Fluoromethylidyne	1	Σ	1338	1286	0.961	31	36
F₂	Fluorine diatomic	1	Σ_g	1009	894	0.886	32	37
NaF	sodium fluoride	1	Σ	513	529	1.030	33	38
AlF	Aluminum monofluoride	1	Σ	777	793	1.020	34	39
SF	Monosulfur monofluoride	1	Σ	846	829	0.979	35	40
HCl	Hydrogen chloride	1	Σ	3059	2886	0.943	36	41
LiCl	lithium chloride	1	Σ	643	634	0.986	37	42
ClF	Chlorine monofluoride	1	Σ	806	773	0.959	38	43
NaCl	Sodium Chloride	1	Σ	351	361	1.029	39	44
AlCl	Aluminum monochloride	1	Σ	482	478	0.992	40	45
SCl	sulfur monochloride	1	Σ	592	577	0.974	41	46
Cl₂	Chlorine diatomic	1	Σ_g	580	554	0.956	42	47
BeH₂	beryllium dihydride	2	Σ_u	2238	2159	0.965	43	48
		3	Π_u	677	698	1.030	43	49
SiH₂	silicon dihydride	1	A₁	2125	1996	0.939	44	50
		2	A₁	1052	999	0.949	44	51
		3	B₂	2124	1993	0.938	44	52
HCN	Hydrogen cyanide	1	Σ	3495	3312	0.948	45	53
		2	Σ	2047	2089	1.020	45	54
		3	Π	703	712	1.013	45	55
HNC	hydrogen isocyanide	1	Σ	3842	3653	0.951	46	56
		2	Σ	2041	2029	0.994	46	57
		3	Π	493	477	0.967	46	58
HCP	Phosphaethyne	1	Σ	3395	3217	0.947	47	59
		2	Σ	1257	1278	1.017	47	60
		3	Π	681	674	0.990	47	61
H₂O	Water	1	A₁	3847	3657	0.951	48	62
		2	A₁	1624	1595	0.982	48	63
		3	B₂	3968	3756	0.947	48	64
HO₂	Hydroperoxy radical	1	A'	3680	3436	0.934	49	65
		2	A'	1452	1392	0.958	49	66
		3	A'	1233	1098	0.890	49	67
CO₂	Carbon dioxide	1	Σ_g	1341	1333	0.994	50	68
		2	Σ_u	2422	2349	0.970	50	69
		3	Π_u	668	667	0.999	50	70
N₂O	Nitrous oxide	1	Σ	2255	2224	0.986	51	71
		2	Σ	1303	1285	0.986	51	72
		3	Π	594	589	0.992	51	73
H₂S	Hydrogen sulfide	1	A₁	2785	2615	0.939	52	74
		2	A₁	1227	1183	0.964	52	75
		3	B₂	2800	2626	0.938	52	76
HBS	hydrogen boron sulfide	1	Σ	2872	2736	0.952	53	77
		2	Σ	1203	1172	0.975	53	78
OCS	Carbonyl sulfide	1	Σ	2101	2062	0.981	54	79
		2	Σ	895	859	0.960	54	80
		3	Π	527	520	0.987	54	81
SO₂	Sulfur dioxide	1	A₁	1105	1151	1.042	55	82
		2	A₁	495	518	1.046	55	83
		3	B₂	1311	1362	1.039	55	84
CS₂	Carbon disulfide	1	Σ_g	681	658	0.967	56	85
		2	Σ_u	1625	1535	0.944	56	86
		3	Π_u	402	397	0.988	56	87
SSO	Disulfur monoxide	1	A'	1154	1166	1.010	57	88
		2	A'	688	679	0.986	57	89
		3	A'	373	380	1.020	57	90
HOF	Hypofluorous acid	1	A'	3785	3578	0.945	58	91
		2	A'	1404	1362	0.970	58	92
		3	A'	983	893	0.909	58	93
CF₂	Difluoromethylene	1	A₁	1265	1225	0.969	59	94
		2	A₁	683	667	0.976	59	95
		3	B₂	1146	1114	0.973	59	96
FNO	Nitrosyl fluoride	1	A'	1922	1844	0.959	60	97
		2	A'	737	766	1.039	60	98
		3	A'	484	520	1.075	60	99
F₂O	Difluorine monoxide	1	A₁	980	928	0.947	61	100
		2	A₁	485	461	0.951	61	101
		3	B₂	904	831	0.919	61	102
HOCl	hypochlorous acid	1	A'	3795	3609	0.951	62	103
		2	A'	1261	1239	0.982	62	104
		3	A'	772	724	0.938	62	105
ClCN	chlorocyanogen	1	Σ	2161	2216	1.025	63	106
		2	Σ	762	744	0.976	63	107
		3	Π	383	378	0.987	63	108
ClNO	Nitrosyl chloride	1	A'	1880	1800	0.957	64	109
		2	A'	594	596	1.002	64	110
		3	A'	336	332	0.988	64	111
OClO	Chlorine dioxide	1	A₁	1007	946	0.939	65	112
		2	A₁	441	448	1.015	65	113
		3	B₂	1171	1110	0.948	65	114
BH₃	boron trihydride	2	A₂"	1179	1148	0.973	66	115
		3	E'	2768	2602	0.940	66	116
		4	E'	1247	1197	0.960	66	117
AlH₃	aluminum trihydride	1	A₁'	1979	1900	0.960	67	118
		2	A₂"	746	698	0.936	67	119
		3	E'	1975	1883	0.953	67	120
		4	E'	787	783	0.995	67	121
C₂H₂	Acetylene	1	Σ_g	3566	3374	0.946	68	122
		2	Σ_g	1984	1974	0.995	68	123
		3	Σ_u	3415	3289	0.963	68	124
		4	Π_g	640	612	0.956	68	125
		5	Π_u	757	730	0.964	68	126
SiH₃	Silyl radical	1	A₁	2266	2136	0.943	69	127
		2	A₁	782	728	0.931	69	128
		3	E	2301	2185	0.949	69	129
		4	E	958	922	0.963	69	130
NH₃	Ammonia	1	A₁	3535	3337	0.944	70	131
		2	A₁	1027	950	0.925	70	132
		3	E	3666	3444	0.939	70	133
		4	E	1668	1627	0.975	70	134
PH₃	Phosphine	1	A₁	2484	2323	0.935	71	135
		2	A₁	1034	992	0.959	71	136
		3	E	2496	2328	0.933	71	137
		4	E	1184	1118	0.944	71	138
H₂CO	Formaldehyde	1	A₁	2996	2782	0.929	72	139
		2	A₁	1767	1746	0.988	72	140
		3	A₁	1549	1500	0.969	72	141
		4	B₁	1203	1167	0.970	72	142
		5	B₂	3038	2843	0.936	72	143
		6	B₂	1268	1249	0.985	72	144
H₂O₂	Hydrogen peroxide	1	A	3809	3599	0.945	73	145
		2	A	1424	1402	0.984	73	146
		3	A	931	877	0.942	73	147
		4	A	389	371	0.953	73	148
		5	B	3809	3608	0.947	73	149
		6	B	1318	1266	0.961	73	150
H₂CS	Thioformaldehyde	1	A₁	3142	2971	0.946	74	151
		2	A₁	1506	1456	0.967	74	152
		3	A₁	1106	1059	0.958	74	153
		4	B₁	1035	990	0.957	74	154
		5	B₂	3193	3025	0.947	74	155
		6	B₂	1000	991	0.991	74	156
H₂S₂	Disulfane	1	A	2739	2556	0.933	75	157
		2	A	917	882	0.962	75	158
		3	A	542	515	0.949	75	159
		4	A	447	417	0.933	75	160
		5	B	2740	2559	0.934	75	161
		6	B	910	878	0.965	75	162
CF₂O	Carbonic difluoride	1	A₁	1968	1928	0.980	76	163
		2	A₁	977	965	0.988	76	164
		3	A₁	588	584	0.994	76	165
		4	B₁	791	774	0.979	76	166
		5	B₂	1250	1249	0.999	76	167
		6	B₂	618	626	1.012	76	168
BF₃	Borane, trifluoro-	1	A₁'	895	888	0.992	77	169
		2	A₂"	700	691	0.987	77	170
		3	E'	1474	1449	0.983	77	171
		4	E'	479	480	1.003	77	172
NF₃	Nitrogen trifluoride	1	A₁	1066	1032	0.968	78	173
		2	A₁	675	647	0.959	78	174
		3	E	931	907	0.974	78	175
		4	E	511	492	0.962	78	176
AlF₃	Aluminum trifluoride	1	A₁'	692	690	0.997	79	177
		2	A₂"	309	297	0.962	79	178
		3	E'	954	935	0.980	79	179
		4	E'	226	263	1.166	79	180
PF₃	Phosphorus trifluoride	1	A₁	897	892	0.994	80	181
		2	A₁	480	487	1.014	80	182
		3	E	862	860	0.997	80	183
		4	E	345	344	0.998	80	184
ClNO₂	Nitryl chloride	1	A₁	1292	1267	0.981	81	185
		2	A₁	774	793	1.024	81	186
		3	A₁	343	364	1.061	81	187
		4	B₁	671	652	0.971	81	188
		5	B₂	1890	1684	0.891	81	189
		6	B₂	416	408	0.981	81	190
ClF₃	Chlorine trifluoride	1	A₁	789	752	0.953	82	191
		2	A₁	540	529	0.980	82	192
		3	A₁	322	328	1.019	82	193
		4	B₁	327	328	1.003	82	194
		5	B₂	734	702	0.956	82	195
		6	B₂	433	442	1.022	82	196
CCl₂O	Phosgene	1	A₁	1832	1827	0.998	83	197
		2	A₁	588	567	0.964	83	198
		3	A₁	311	285	0.917	83	199
		4	B₁	600	580	0.966	83	200
		5	B₂	863	849	0.984	83	201
		6	B₂	450	440	0.977	83	202
PCl₃	Phosphorus trichloride	1	A₁	534	504	0.944	84	203
		2	A₁	264	252	0.954	84	204
		3	E	522	482	0.923	84	205
		4	E	191	198	1.035	84	206
CH₄	Methane	1	A₁	3081	2917	0.947	85	207
		2	E	1598	1534	0.960	85	208
		3	T₂	3203	3019	0.943	85	209
		4	T₂	1361	1306	0.960	85	210
CH₂NH	Methanimine	1	A'	3498	3263	0.933	86	211
		2	A'	3193	3024	0.947	86	212
		3	A'	3106	2914	0.938	86	213
		4	A'	1684	1638	0.973	86	214
		5	A'	1496	1452	0.970	86	215
		6	A'	1370	1344	0.981	86	216
		7	A'	1069	1058	0.990	86	217
		8	A"	1166	1127	0.967	86	218
		9	A"	1094	1061	0.969	86	219
NH₂OH	hydroxylamine	1	A'	3859	3650	0.946	87	220
		2	A'	3516	3294	0.937	87	221
		3	A'	1668	1605	0.962	87	222
		4	A'	1398	1353	0.968	87	223
		5	A'	1147	1115	0.973	87	224
		6	A'	940	895	0.953	87	225
		7	A"	3597	3359	0.934	87	226
		8	A"	1335	1295	0.970	87	227
		9	A"	417	386	0.925	87	228
CH₂CO	Ketene	1	A₁	3250	3070	0.945	88	229
		2	A₁	2219	2152	0.970	88	230
		3	A₁	1427	1388	0.972	88	231
		4	A₁	1167	1118	0.958	88	232
		5	B₁	595	588	0.988	88	233
		6	B₁	535	528	0.987	88	234
		7	B₂	3333	3166	0.950	88	235
		8	B₂	1000	977	0.977	88	236
		9	B₂	441	433	0.982	88	237
HCOOH	Formic acid	1	A'	3764	3570	0.948	89	238
		2	A'	3134	2943	0.939	89	239
		3	A'	1808	1770	0.979	89	240
		4	A'	1417	1387	0.979	89	241
		5	A'	1308	1229	0.940	89	242
		6	A'	1139	1105	0.971	89	243
		7	A'	631	625	0.990	89	244
		8	A"	1075	1033	0.961	89	245
		9	A"	681	638	0.937	89	246
HNO₃	Nitric acid	1	A'	3738	3550	0.950	90	247
		2	A'	1859	1708	0.919	90	248
		3	A'	1350	1331	0.986	90	249
		4	A'	1332	1325	0.995	90	250
		5	A'	903	879	0.973	90	251
		6	A'	674	647	0.960	90	252
		7	A'	596	579	0.971	90	253
		8	A"	789	762	0.966	90	254
		9	A"	492	456	0.926	90	255
CH₃F	Methyl fluoride	1	A₁	3105	2930	0.944	91	256
		2	A₁	1514	1464	0.967	91	257
		3	A₁	1080	1049	0.972	91	258
		4	E	3190	3006	0.942	91	259
		5	E	1541	1467	0.952	91	260
		6	E	1218	1182	0.970	91	261
CH₂F₂	Methane, difluoro-	1	A₁	3138	2948	0.939	92	262
		2	A₁	1584	1508	0.952	92	263
		3	A₁	1136	1111	0.978	92	264
		4	A₁	533	529	0.991	92	265
		5	A₂	1300	1262	0.971	92	266
		6	B₁	3205	3014	0.940	92	267
		7	B₁	1211	1178	0.973	92	268
		8	B₂	1486	1435	0.966	92	269
		9	B₂	1115	1090	0.977	92	270
CHF₃	Methane, trifluoro-	1	A₁	3214	3036	0.945	93	271
		2	A₁	1163	1117	0.960	93	272
		3	A₁	707	700	0.989	93	273
		4	E	1426	1372	0.962	93	274
		5	E	1181	1152	0.976	93	275
		6	E	513	507	0.989	93	276
SiH₃F	monofluorosilane	1	A₁	2322	2206	0.950	94	277
		2	A₁	1013	990	0.977	94	278
		3	A₁	874	872	0.998	94	279
		4	E	2325	2196	0.944	94	280
		5	E	1008	956	0.949	94	281
		6	E	747	728	0.975	94	282
CH₃Cl	Methyl chloride	1	A₁	3131	2966	0.947	95	283
		2	A₁	1405	1355	0.965	95	284
		3	A₁	773	732	0.946	95	285
		4	E	3221	3042	0.945	95	286
		5	E	1520	1455	0.957	95	287
		6	E	1051	1015	0.966	95	288
SiH₃Cl	chlorosilane	1	A₁	2312	2201	0.952	96	289
		2	A₁	965	949	0.984	96	290
		3	A₁	561	551	0.983	96	291
		4	E	2324	2195	0.945	96	292
		5	E	991	954	0.963	96	293
		6	E	675	664	0.983	96	294
CH₂Cl₂	Methylene chloride	1	A₁	3182	2999	0.943	97	295
		2	A₁	1503	1467	0.976	97	296
		3	A₁	747	717	0.960	97	297
		4	A₁	291	282	0.968	97	298
		5	A₂	1207	1153	0.955	97	299
		6	B₁	3234	3040	0.940	97	300
		7	B₁	924	898	0.972	97	301
		8	B₂	1313	1268	0.966	97	302
		9	B₂	805	758	0.942	97	303
SiH₂Cl₂	dichlorosilane	1	A₁	2335	2224	0.952	98	304
		2	A₁	972	954	0.982	98	305
		3	A₁	541	527	0.974	98	306
		4	A₁	187	188	1.005	98	307
		5	A₂	725	710	0.980	98	308
		6	B₁	2350	2237	0.952	98	309
		7	B₁	605	602	0.995	98	310
		8	B₂	887	876	0.987	98	311
		9	B₂	604	590	0.978	98	312
CHCl₃	Chloroform	1	A₁	3230	3034	0.939	99	313
		2	A₁	699	680	0.973	99	314
		3	A₁	380	366	0.964	99	315
		4	E	1269	1220	0.961	99	316
		5	E	814	774	0.951	99	317
		6	E	269	260	0.967	99	318
CF₂Cl₂	difluorodichloromethane	1	A₁	1125	1101	0.978	100	319
		2	A₁	682	667	0.978	100	320
		3	A₁	470	458	0.973	100	321
		4	A₁	269	262	0.973	100	322
		5	A₂	330	322	0.977	100	323
		6	B₁	937	902	0.962	100	324
		7	B₁	450	437	0.971	100	325
		8	B₂	1176	1159	0.986	100	326
		9	B₂	446	446	1.001	100	327
SiHCl₃	Trichlorosilane	1	A₁	2366	2261	0.956	101	328
		2	A₁	507	499	0.983	101	329
		3	A₁	249	254	1.018	101	330
		4	E	813	811	0.997	101	331
		5	E	618	600	0.971	101	332
		6	E	174	176	1.014	101	333
C₂H₄	Ethylene	1	A_g	3211	3026	0.943	102	334
		2	A_g	1691	1623	0.960	102	335
		3	A_g	1386	1342	0.969	102	336
		4	A_u	1038	1023	0.985	102	337
		5	B_1u	3178	2989	0.940	102	338
		6	B_1u	1484	1444	0.973	102	339
		7	B_2g	946	940	0.993	102	340
		8	B_2u	3283	3105	0.946	102	341
		9	B_2u	814	826	1.015	102	342
		10	B_3g	3250	3086	0.950	102	343
		11	B_3g	1247	1217	0.976	102	344
		12	B_3u	979	949	0.969	102	345
C₄H₂	Diacetylene	6	Π_g	604	627	1.038	103	346
		7	Π_g	525	482	0.919	103	347
		8	Π_u	630	630	1.001	103	348
		9	Π_u	240	231	0.963	103	349
N₂H₄	Hydrazine	1	A	3633	3398	0.935	104	350
		2	A	3538	3329	0.941	104	351
		3	A	1696	1642	0.968	104	352
		4	A	1346	1275	0.947	104	353
		5	A	1137	1076	0.946	104	354
		6	A	824	780	0.947	104	355
		7	A	443	377	0.850	104	356
		8	B	3638	3350	0.921	104	357
		9	B	3532	3314	0.938	104	358
		10	B	1683	1628	0.967	104	359
		11	B	1308	1275	0.975	104	360
		12	B	994	966	0.972	104	361
CH₃CN	Acetonitrile	1	A₁	3111	2954	0.950	105	362
		2	A₁	2240	2267	1.012	105	363
		3	A₁	1420	1385	0.975	105	364
		4	A₁	947	920	0.971	105	365
		5	E	3189	3009	0.944	105	366
		6	E	1504	1448	0.963	105	367
		7	E	1071	1041	0.972	105	368
		8	E	369	362	0.980	105	369
CH₃OH	Methyl alcohol	1	A'	3877	3681	0.950	106	370
		2	A'	3182	3000	0.943	106	371
		3	A'	3069	2844	0.927	106	372
		4	A'	1547	1477	0.955	106	373
		5	A'	1498	1455	0.971	106	374
		6	A'	1377	1345	0.977	106	375
		7	A'	1095	1060	0.968	106	376
		8	A'	1064	1033	0.971	106	377
		9	A"	3125	2960	0.947	106	378
		10	A"	1536	1477	0.961	106	379
		11	A"	1197	1165	0.973	106	380
		12	A"	294	200	0.680	106	381
CHONH₂	formamide	1	A'	3777	3564	0.943	107	382
		2	A'	3634	3439	0.946	107	383
		3	A'	3033	2854	0.941	107	384
		4	A'	1797	1754	0.976	107	385
		5	A'	1629	1577	0.968	107	386
		6	A'	1429	1390	0.973	107	387
		7	A'	1283	1258	0.980	107	388
		8	A'	1051	1046	0.995	107	389
		9	A'	563	581	1.033	107	390
		10	A"	1066	1021	0.958	107	391
		11	A"	641	603	0.940	107	392
		12	A"	177	289	1.627	107	393
CH₃SH	Methanethiol	1	A'	3192	3000	0.940	108	394
		2	A'	3114	2931	0.941	108	395
		3	A'	2775	2597	0.936	108	396
		4	A'	1521	1475	0.969	108	397
		5	A'	1375	1335	0.971	108	398
		6	A'	1110	1074	0.968	108	399
		7	A'	817	803	0.983	108	400
		8	A'	744	708	0.952	108	401
		9	A"	3198	3000	0.938	108	402
		10	A"	1507	1430	0.949	108	403
		11	A"	994	976	0.982	108	404
CH₂CHF	Ethene, fluoro-	1	A'	3315	3115	0.940	109	405
		2	A'	3263	3080	0.944	109	406
		3	A'	3222	3052	0.947	109	407
		4	A'	1717	1654	0.963	109	408
		5	A'	1422	1380	0.970	109	409
		6	A'	1337	1306	0.977	109	410
		7	A'	1181	1156	0.979	109	411
		8	A'	942	929	0.986	109	412
		9	A'	480	483	1.007	109	413
		10	A"	970	940	0.969	109	414
		11	A"	883	863	0.977	109	415
		12	A"	739	711	0.962	109	416
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3266	3070	0.940	110	417
		2	A₁	1791	1728	0.965	110	418
		3	A₁	1429	1360	0.952	110	419
		4	A₁	949	926	0.976	110	420
		5	A₁	555	550	0.991	110	421
		6	A₂	727	714	0.981	110	422
		7	B₁	834	803	0.963	110	423
		8	B₁	649	611	0.941	110	424
		9	B₂	3350	3154	0.942	110	425
		10	B₂	1330	1302	0.979	110	426
		11	B₂	973	955	0.982	110	427
		12	B₂	439	438	0.998	110	428
C₂H₃Cl	Ethene, chloro-	1	A'	3295	3121	0.947	111	429
		2	A'	3260	3086	0.947	111	430
		3	A'	3207	3030	0.945	111	431
		4	A'	1669	1608	0.964	111	432
		5	A'	1418	1368	0.965	111	433
		6	A'	1313	1279	0.974	111	434
		7	A'	1049	1030	0.982	111	435
		8	A'	748	720	0.963	111	436
		9	A'	400	395	0.988	111	437
		10	A"	991	941	0.950	111	438
		11	A"	926	896	0.968	111	439
		12	A"	652	620	0.952	111	440
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3231	3035	0.939	112	441
		2	A₁	1671	1627	0.974	112	442
		3	A₁	1419	1400	0.987	112	443
		4	A₁	626	603	0.964	112	444
		5	A₁	304	299	0.983	112	445
		6	A₂	716	686	0.958	112	446
		7	B₁	901	875	0.972	112	447
		8	B₁	487	460	0.945	112	448
		9	B₂	3310	3130	0.946	112	449
		10	B₂	1128	1095	0.971	112	450
		11	B₂	824	800	0.971	112	451
		12	B₂	379	372	0.981	112	452
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3283	3077	0.937	113	453
		2	A₁	1655	1587	0.959	113	454
		3	A₁	1212	1179	0.972	113	455
		4	A₁	752	711	0.946	113	456
		5	A₁	170	173	1.019	113	457
		6	A₂	905	876	0.968	113	458
		7	A₂	426	406	0.952	113	459
		8	B₁	728	697	0.958	113	460
		9	B₂	3238	3072	0.949	113	461
		10	B₂	1326	1303	0.982	113	462
		11	B₂	888	857	0.965	113	463
		12	B₂	587	571	0.973	113	464
CH₃CCH	propyne	1	A₁	3496	3334	0.954	114	465
		2	A₁	3089	2918	0.945	114	466
		3	A₁	2159	2124	0.984	114	467
		4	A₁	1415	1382	0.976	114	468
		5	A₁	957	931	0.973	114	469
		6	E	3164	3008	0.951	114	470
		7	E	1509	1452	0.962	114	471
		8	E	1069	1053	0.985	114	472
		9	E	647	633	0.978	114	473
		10	E	326	328	1.005	114	474
CH₃NH₂	methyl amine	1	A'	3558	3361	0.945	115	475
		2	A'	3133	2961	0.945	115	476
		3	A'	3053	2820	0.924	115	477
		4	A'	1664	1623	0.975	115	478
		5	A'	1531	1473	0.962	115	479
		6	A'	1470	1430	0.973	115	480
		7	A'	1189	1130	0.951	115	481
		8	A'	1086	1044	0.961	115	482
		9	A'	834	780	0.935	115	483
		10	A"	3640	3427	0.941	115	484
		11	A"	3166	2985	0.943	115	485
		12	A"	1551	1485	0.957	115	486
		13	A"	1357	1335	0.984	115	487
		14	A"	979			115	488
		15	A"	292	268	0.919	115	489
C₃H₃N	acrylonitrile	1	A'	3292	3125	0.949	116	490
		2	A'	3241	3078	0.950	116	491
		3	A'	3206	3042	0.949	116	492
		4	A'	2210	2239	1.013	116	493
		5	A'	1684	1615	0.959	116	494
		6	A'	1463	1416	0.968	116	495
		7	A'	1326	1282	0.967	116	496
		8	A'	1112	1096	0.986	116	497
		9	A'	896	869	0.969	116	498
		10	A'	566	570	1.006	116	499
		11	A'	231	242	1.050	116	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4517

4161

0.921

LiH

Lithium Hydride

1433

1360

0.949

Li₂

Lithium diatomic

Σ_g

339

346

1.022

NaH

sodium hydride

1187

1133

0.955

Na₂

Sodium diatomic

Σ_g

181

158

0.871

BeH

beryllium monohydride

2185

1987

0.909

Boron monohydride

2470

2269

0.919

C₂

Carbon diatomic

Σ_g

1908

1827

0.958

SiH

Silylidyne

2101

1971

0.938

Si₂

Silicon diatomic

Σ_g

526

507

0.964

Imidogen

3430

3126

0.911

Cyano radical

2916

2042

0.700

N₂

Nitrogen diatomic

Σ_g

2220

2330

1.049

Σ_g

1753

1733

0.989

phosphorus monohydride

2437

2276

0.934

2459

2319

0.943

2460

2319

0.943

Phosphorus mononitride

1193

1323

1.109

P₂

Phosphorus diatomic

Σ_g

738

775

1.051

Hydroxyl radical

3820

3570

0.935

LiO

lithium oxide

808

799

0.989

BeO

beryllium oxide

1427

1435

1.005

Carbon monoxide

2137

2143

1.003

2523

NaO

sodium monoxide

478

MgO

magnesium oxide

1000

775

0.775

SiO

Silicon monoxide

1188

1230

1.035

Mercapto radical

2773

2599

0.937

carbon monosulfide

1308

1272

0.972

Sulfur monoxide

1141

1138

0.998

1021

1054

1.033

SiS

silicon monosulfide

753

744

0.989

S₂

Sulfur diatomic

Σ_g

721

720

0.999

Hydrogen fluoride

4138

3961

0.957

LiF

lithium fluoride

892

896

1.005

Fluoromethylidyne

1338

1286

0.961

F₂

Fluorine diatomic

Σ_g

1009

894

0.886

NaF

sodium fluoride

513

529

1.030

AlF

Aluminum monofluoride

777

793

1.020

Monosulfur monofluoride

846

829

0.979

HCl

Hydrogen chloride

3059

2886

0.943

LiCl

lithium chloride

643

634

0.986

ClF

Chlorine monofluoride

806

773

0.959

NaCl

Sodium Chloride

351

361

1.029

AlCl

Aluminum monochloride

482

478

0.992

SCl

sulfur monochloride

592

577

0.974

Cl₂

Chlorine diatomic

Σ_g

580

554

0.956

BeH₂

beryllium dihydride

Σ_u

2238

2159

0.965

Π_u

677

698

1.030

SiH₂

silicon dihydride

A₁

2125

1996

0.939

A₁

1052

999

0.949

B₂

2124

1993

0.938

HCN

Hydrogen cyanide

3495

3312

0.948

2047

2089

1.020

703

712

1.013

HNC

hydrogen isocyanide

3842

3653

0.951

2041

2029

0.994

493

477

0.967

HCP

Phosphaethyne

3395

3217

0.947

1257

1278

1.017

681

674

0.990

H₂O

Water

A₁

3847

3657

0.951

A₁

1624

1595

0.982

B₂

3968

3756

0.947

HO₂

Hydroperoxy radical

3680

3436

0.934

1452

1392

0.958

1233

1098

0.890

CO₂

Carbon dioxide

Σ_g

1341

1333

0.994

Σ_u

2422

2349

0.970

Π_u

668

667

0.999

N₂O

Nitrous oxide

2255

2224

0.986

1303

1285

0.986

594

589

0.992

H₂S

Hydrogen sulfide

A₁

2785

2615

0.939

A₁

1227

1183

0.964

B₂

2800

2626

0.938

HBS

hydrogen boron sulfide

2872

2736

0.952

1203

1172

0.975

OCS

Carbonyl sulfide

2101

2062

0.981

895

859

0.960

527

520

0.987

SO₂

Sulfur dioxide

A₁

1105

1151

1.042

A₁

495

518

1.046

B₂

1311

1362

1.039

CS₂

Carbon disulfide

Σ_g

681

658

0.967

Σ_u

1625

1535

0.944

Π_u

402

397

0.988

SSO

Disulfur monoxide

1154

1166

1.010

688

679

0.986

373

380

1.020

HOF

Hypofluorous acid

3785

3578

0.945

1404

1362

0.970

983

893

0.909

CF₂

Difluoromethylene

A₁

1265

1225

0.969

A₁

683

667

0.976

B₂

1146

1114

0.973

FNO

Nitrosyl fluoride

1922

1844

0.959

737

766

1.039

484

520

1.075

F₂O

Difluorine monoxide

A₁

980

928

0.947

100

A₁

485

461

0.951

101

B₂

904

831

0.919

102

HOCl

hypochlorous acid

3795

3609

0.951

103

1261

1239

0.982

104

772

724

0.938

105

ClCN

chlorocyanogen

2161

2216

1.025

106

762

744

0.976

107

383

378

0.987

108

ClNO

Nitrosyl chloride

1880

1800

0.957

109

594

596

1.002

110

336

332

0.988

111

OClO

Chlorine dioxide

A₁

1007

946

0.939

112

A₁

441

448

1.015

113

B₂

1171

1110

0.948

114

BH₃

boron trihydride

A₂"

1179

1148

0.973

115

2768

2602

0.940

116

1247

1197

0.960

117

AlH₃

aluminum trihydride

A₁'

1979

1900

0.960

118

A₂"

746

698

0.936

119

1975

1883

0.953

120

787

783

0.995

121

C₂H₂

Acetylene

Σ_g

3566

3374

0.946

122

Σ_g

1984

1974

0.995

123

Σ_u

3415

3289

0.963

124

Π_g

640

612

0.956

125

Π_u

757

730

0.964

126

SiH₃

Silyl radical

A₁

2266

2136

0.943

127

A₁

782

728

0.931

128

2301

2185

0.949

129

958

922

0.963

130

NH₃

Ammonia

A₁

3535

3337

0.944

131

A₁

1027

950

0.925

132

3666

3444

0.939

133

1668

1627

0.975

134

PH₃

Phosphine

A₁

2484

2323

0.935

135

A₁

1034

992

0.959

136

2496

2328

0.933

137

1184

1118

0.944

138

H₂CO

Formaldehyde

A₁

2996

2782

0.929

139

A₁

1767

1746

0.988

140

A₁

1549

1500

0.969

141

B₁

1203

1167

0.970

142

B₂

3038

2843

0.936

143

B₂

1268

1249

0.985

144

H₂O₂

Hydrogen peroxide

3809

3599

0.945

145

1424

1402

0.984

146

931

877

0.942

147

389

371

0.953

148

3809

3608

0.947

149

1318

1266

0.961

150

H₂CS

Thioformaldehyde

A₁

3142

2971

0.946

151

A₁

1506

1456

0.967

152

A₁

1106

1059

0.958

153

B₁

1035

990

0.957

154

B₂

3193

3025

0.947

155

B₂

1000

991

0.991

156

H₂S₂

Disulfane

2739

2556

0.933

157

917

882

0.962

158

542

515

0.949

159

447

417

0.933

160

2740

2559

0.934

161

910

878

0.965

162

CF₂O

Carbonic difluoride

A₁

1968

1928

0.980

163

A₁

977

965

0.988

164

A₁

588

584

0.994

165

B₁

791

774

0.979

166

B₂

1250

1249

0.999

167

B₂

618

626

1.012

168

BF₃

Borane, trifluoro-

A₁'

895

888

0.992

169

A₂"

700

691

0.987

170

1474

1449

0.983

171

479

480

1.003

172

NF₃

Nitrogen trifluoride

A₁

1066

1032

0.968

173

A₁

675

647

0.959

174

931

907

0.974

175

511

492

0.962

176

AlF₃

Aluminum trifluoride

A₁'

692

690

0.997

177

A₂"

309

297

0.962

178

954

935

0.980

179

226

263

1.166

180

PF₃

Phosphorus trifluoride

A₁

897

892

0.994

181

A₁

480

487

1.014

182

862

860

0.997

183

345

344

0.998

184

ClNO₂

Nitryl chloride

A₁

1292

1267

0.981

185

A₁

774

793

1.024

186

A₁

343

364

1.061

187

B₁

671

652

0.971

188

B₂

1890

1684

0.891

189

B₂

416

408

0.981

190

ClF₃

Chlorine trifluoride

A₁

789

752

0.953

191

A₁

540

529

0.980

192

A₁

322

328

1.019

193

B₁

327

328

1.003

194

B₂

734

702

0.956

195

B₂

433

442

1.022

196

CCl₂O

Phosgene

A₁

1832

1827

0.998

197

A₁

588

567

0.964

198

A₁

311

285

0.917

199

B₁

600

580

0.966

200

B₂

863

849

0.984

201

B₂

450

440

0.977

202

PCl₃

Phosphorus trichloride

A₁

534

504

0.944

203

A₁

264

252

0.954

204

522

482

0.923

205

191

198

1.035

206

CH₄

Methane

A₁

3081

2917

0.947

207

1598

1534

0.960

208

T₂

3203

3019

0.943

209

T₂

1361

1306

0.960

210

CH₂NH

Methanimine

3498

3263

0.933

211

3193

3024

0.947

212

3106

2914

0.938

213

1684

1638

0.973

214

1496

1452

0.970

215

1370

1344

0.981

216

1069

1058

0.990

217

1166

1127

0.967

218

1094

1061

0.969

219

NH₂OH

hydroxylamine

3859

3650

0.946

220

3516

3294

0.937

221

1668

1605

0.962

222

1398

1353

0.968

223

1147

1115

0.973

224

940

895

0.953

225

3597

3359

0.934

226

1335

1295

0.970

227

417

386

0.925

228

CH₂CO

Ketene

A₁

3250

3070

0.945

229

A₁

2219

2152

0.970

230

A₁

1427

1388

0.972

231

A₁

1167

1118

0.958

232

B₁

595

588

0.988

233

B₁

535

528

0.987

234

B₂

3333

3166

0.950

235

B₂

1000

977

0.977

236

B₂

441

433

0.982

237

HCOOH

Formic acid

3764

3570

0.948

238

3134

2943

0.939

239

1808

1770

0.979

240

1417

1387

0.979

241

1308

1229

0.940

242

1139

1105

0.971

243

631

625

0.990

244

1075

1033

0.961

245

681

638

0.937

246

HNO₃

Nitric acid

3738

3550

0.950

247

1859

1708

0.919

248

1350

1331

0.986

249

1332

1325

0.995

250

903

879

0.973

251

674

647

0.960

252

596

579

0.971

253

789

762

0.966

254

492

456

0.926

255

CH₃F

Methyl fluoride

A₁

3105

2930

0.944

256

A₁

1514

1464

0.967

257

A₁

1080

1049

0.972

258

3190

3006

0.942

259

1541

1467

0.952

260

1218

1182

0.970

261

CH₂F₂

Methane, difluoro-

A₁

3138

2948

0.939

262

A₁

1584

1508

0.952

263

A₁

1136

1111

0.978

264

A₁

533

529

0.991

265

A₂

1300

1262

0.971

266

B₁

3205

3014

0.940

267

B₁

1211

1178

0.973

268

B₂

1486

1435

0.966

269

B₂

1115

1090

0.977

270

CHF₃

Methane, trifluoro-

A₁

3214

3036

0.945

271

A₁

1163

1117

0.960

272

A₁

707

700

0.989

273

1426

1372

0.962

274

1181

1152

0.976

275

513

507

0.989

276

SiH₃F

monofluorosilane

A₁

2322

2206

0.950

277

A₁

1013

990

0.977

278

A₁

874

872

0.998

279

2325

2196

0.944

280

1008

956

0.949

281

747

728

0.975

282

CH₃Cl

Methyl chloride

A₁

3131

2966

0.947

283

A₁

1405

1355

0.965

284

A₁

773

732

0.946

285

3221

3042

0.945

286

1520

1455

0.957

287

1051

1015

0.966

288

SiH₃Cl

chlorosilane

A₁

2312

2201

0.952

289

A₁

965

949

0.984

290

A₁

561

551

0.983

291

2324

2195

0.945

292

991

954

0.963

293

675

664

0.983

294

CH₂Cl₂

Methylene chloride

A₁

3182

2999

0.943

295

A₁

1503

1467

0.976

296

A₁

747

717

0.960

297

A₁

291

282

0.968

298

A₂

1207

1153

0.955

299

B₁

3234

3040

0.940

300

B₁

924

898

0.972

301

B₂

1313

1268

0.966

302

B₂

805

758

0.942

303

SiH₂Cl₂

dichlorosilane

A₁

2335

2224

0.952

304

A₁

972

954

0.982

305

A₁

541

527

0.974

306

A₁

187

188

1.005

307

A₂

725

710

0.980

308

B₁

2350

2237

0.952

309

B₁

605

602

0.995

310

B₂

887

876

0.987

311

B₂

604

590

0.978

312

CHCl₃

Chloroform

A₁

3230

3034

0.939

313

A₁

699

680

0.973

314

A₁

380

366

0.964

315

1269

1220

0.961

316

814

774

0.951

317

269

260

0.967

318

CF₂Cl₂

difluorodichloromethane

A₁

1125

1101

0.978

100

319

A₁

682

667

0.978

100

320

A₁

470

458

0.973

100

321

A₁

269

262

0.973

100

322

A₂

330

322

0.977

100

323

B₁

937

902

0.962

100

324

B₁

450

437

0.971

100

325

B₂

1176

1159

0.986

100

326

B₂

446

1.001

100

327

SiHCl₃

Trichlorosilane

A₁

2366

2261

0.956

101

328

A₁

507

499

0.983

101

329

A₁

249

254

1.018

101

330

813

811

0.997

101

331

618

600

0.971

101

332

174

176

1.014

101

333

C₂H₄

Ethylene

A_g

3211

3026

0.943

102

334

A_g

1691

1623

0.960

102

335

A_g

1386

1342

0.969

102

336

A_u

1038

1023

0.985

102

337

B_1u

3178

2989

0.940

102

338

B_1u

1484

1444

0.973

102

339

B_2g

946

940

0.993

102

340

B_2u

3283

3105

0.946

102

341

B_2u

814

826

1.015

102

342

B_3g

3250

3086

0.950

102

343

B_3g

1247

1217

0.976

102

344

B_3u

979

949

0.969

102

345

C₄H₂

Diacetylene

Π_g

604

627

1.038

103

346

Π_g

525

482

0.919

103

347

Π_u

630

1.001

103

348

Π_u

240

231

0.963

103

349

N₂H₄

Hydrazine

3633

3398

0.935

104

350

3538

3329

0.941

104

351

1696

1642

0.968

104

352

1346

1275

0.947

104

353

1137

1076

0.946

104

354

824

780

0.947

104

355

443

377

0.850

104

356

3638

3350

0.921

104

357

3532

3314

0.938

104

358

1683

1628

0.967

104

359

1308

1275

0.975

104

360

994

966

0.972

104

361

CH₃CN

Acetonitrile

A₁

3111

2954

0.950

105

362

A₁

2240

2267

1.012

105

363

A₁

1420

1385

0.975

105

364

A₁

947

920

0.971

105

365

3189

3009

0.944

105

366

1504

1448

0.963

105

367

1071

1041

0.972

105

368

369

362

0.980

105

369

CH₃OH

Methyl alcohol

3877

3681

0.950

106

370

3182

3000

0.943

106

371

3069

2844

0.927

106

372

1547

1477

0.955

106

373

1498

1455

0.971

106

374

1377

1345

0.977

106

375

1095

1060

0.968

106

376

1064

1033

0.971

106

377

3125

2960

0.947

106

378

1536

1477

0.961

106

379

1197

1165

0.973

106

380

294

200

0.680

106

381

CHONH₂

formamide

3777

3564

0.943

107

382

3634

3439

0.946

107

383

3033

2854

0.941

107

384

1797

1754

0.976

107

385

1629

1577

0.968

107

386

1429

1390

0.973

107

387

1283

1258

0.980

107

388

1051

1046

0.995

107

389

563

581

1.033

107

390

1066

1021

0.958

107

391

641

603

0.940

107

392

177

289

1.627

107

393

CH₃SH

Methanethiol

3192

3000

0.940

108

394

3114

2931

0.941

108

395

2775

2597

0.936

108

396

1521

1475

0.969

108

397

1375

1335

0.971

108

398

1110

1074

0.968

108

399

817

803

0.983

108

400

744

708

0.952

108

401

3198

3000

0.938

108

402

1507

1430

0.949

108

403

994

976

0.982

108

404

CH₂CHF

Ethene, fluoro-

3315

3115

0.940

109

405

3263

3080

0.944

109

406

3222

3052

0.947

109

407

1717

1654

0.963

109

408

1422

1380

0.970

109

409

1337

1306

0.977

109

410

1181

1156

0.979

109

411

942

929

0.986

109

412

480

483

1.007

109

413

970

940

0.969

109

414

883

863

0.977

109

415

739

711

0.962

109

416

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3266

3070

0.940

110

417

A₁

1791

1728

0.965

110

418

A₁

1429

1360

0.952

110

419

A₁

949

926

0.976

110

420

A₁

555

550

0.991

110

421

A₂

727

714

0.981

110

422

B₁

834

803

0.963

110

423

B₁

649

611

0.941

110

424

B₂

3350

3154

0.942

110

425

B₂

1330

1302

0.979

110

426

B₂

973

955

0.982

110

427

B₂

439

438

0.998

110

428

C₂H₃Cl

Ethene, chloro-

3295

3121

0.947

111

429

3260

3086

0.947

111

430

3207

3030

0.945

111

431

1669

1608

0.964

111

432

1418

1368

0.965

111

433

1313

1279

0.974

111

434

1049

1030

0.982

111

435

748

720

0.963

111

436

400

395

0.988

111

437

991

941

0.950

111

438

926

896

0.968

111

439

652

620

0.952

111

440

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3231

3035

0.939

112

441

A₁

1671

1627

0.974

112

442

A₁

1419

1400

0.987

112

443

A₁

626

603

0.964

112

444

A₁

304

299

0.983

112

445

A₂

716

686

0.958

112

446

B₁

901

875

0.972

112

447

B₁

487

460

0.945

112

448

B₂

3310

3130

0.946

112

449

B₂

1128

1095

0.971

112

450

B₂

824

800

0.971

112

451

B₂

379

372

0.981

112

452

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

A₁

3283

3077

0.937

113

453

A₁

1655

1587

0.959

113

454

A₁

1212

1179

0.972

113

455

A₁

752

711

0.946

113

456

A₁

170

173

1.019

113

457

A₂

905

876

0.968

113

458

A₂

426

406

0.952

113

459

B₁

728

697

0.958

113

460

B₂

3238

3072

0.949

113

461

B₂

1326

1303

0.982

113

462

B₂

888

857

0.965

113

463

B₂

587

571

0.973

113

464

CH₃CCH

propyne

A₁

3496

3334

0.954

114

465

A₁

3089

2918

0.945

114

466

A₁

2159

2124

0.984

114

467

A₁

1415

1382

0.976

114

468

A₁

957

931

0.973

114

469

3164

3008

0.951

114

470

1509

1452

0.962

114

471

1069

1053

0.985

114

472

647

633

0.978

114

473

326

328

1.005

114

474

CH₃NH₂

methyl amine

3558

3361

0.945

115

475

3133

2961

0.945

115

476

3053

2820

0.924

115

477

1664

1623

0.975

115

478

1531

1473

0.962

115

479

1470

1430

0.973

115

480

1189

1130

0.951

115

481

1086

1044

0.961

115

482

834

780

0.935

115

483

3640

3427

0.941

115

484

3166

2985

0.943

115

485

1551

1485

0.957

115

486

1357

1335

0.984

115

487

979

115

488

292

268

0.919

115

489

C₃H₃N

acrylonitrile

3292

3125

0.949

116

490

3241

3078

0.950

116

491

3206

3042

0.949

116

492

2210

2239

1.013

116

493

1684

1615

0.959

116

494

1463

1416

0.968

116

495

1326

1282

0.967

116

496

1112

1096

0.986

116

497

896

869

0.969

116

498

566

570

1.006

116

499

231

242

1.050

116

500

1035

972

0.939

116

501

995

954

0.959

116

502

720

683

0.948

116

503

348

362

1.042

116

504

CH₂N₄

1H-Tetrazole

3671

3447

0.939

117

505

3329

3102

0.932

117

506

1489

1441

0.968

117

507

1476

1384

0.938

117

508

1266

1259

0.994

117

509

1196

1159

0.969

117

510

1149

1084

0.943

117

511

1117

1015

0.909

117

512

1087

1002

0.922

117

513

1013

969

0.957

117

514

966

925

0.957

117

515

862

906

1.052

117

516

745

663

0.890

117

517

705

658

0.933

117

518

652

578

0.887

117

519

CH₃PH₂

Methyl phosphine

3189

3000

0.941

118

520

3105

2938

0.946

118

521

2467

2297

0.931

118

522

1502

1450

0.965

118

523

1336

1238

0.927

118

524

1153

1086

0.942

118

525

1004

977

0.973

118

526

757

740

0.977

118

527

704

677

0.962

118

528

3176

2992

0.942

118

529

2476

2312

0.934

118

530

1507

1450

0.962

118

531

1055

1017

0.964

118

532

248

207

0.835

118

533

CH₃CHO

Acetaldehyde

3198

3014

0.942

119

534

3082

2923

0.948

119

535

2965

2716

0.916

119

536

1781

1743

0.979

119

537

1489

1433

0.963

119

538

1436

1395

0.972

119

539

1398

1352

0.967

119

540

1151

1114

0.968

119

541

912

867

0.951

119

542

508

509

1.002

119

543

3151

2964

0.941

119

544

1503

1431

0.952

119

545

1146

1102

0.962

119

546

786

764

0.972

119

547

156

150

0.961

119

548

C₂H₄O

Ethylene oxide

A₁

3169

3006

0.949

120

549

A₁

1561

1467

0.940

120

550

A₁

1318

1267

0.961

120

551

A₁

1154

1146

0.993

120

552

A₁

909

857

0.943

120

553

A₂

3243

3063

0.945

120

554

A₂

1184

1050

0.887

120

555

A₂

1056

1020

0.966

120

556

B₁

3257

3065

0.941

120

557

B₁

1183

1146

0.969

120

558

B₁

826

797

0.965

120

559

B₂

3158

3006

0.952

120

560

B₂

1523

1459

0.958

120

561

B₂

1167

1159

0.993

120

562

B₂

852

824

0.968

120

563

CH₃ONO

Methyl nitrite

3223

3037

0.942

121

564

3102

2950

0.951

121

565

1588

1613

1.016

121

566

1521

1454

0.956

121

567

1460

1408

0.964

121

568

1199

1239

1.033

121

569

1038

991

0.955

121

570

867

838

0.966

121

571

684

627

0.917

121

572

368

346

0.941

121

573

3175

2991

0.942

121

574

1515

1438

0.949

121

575

1178

1143

0.970

121

576

374

121

577

227

186

0.819

121

578

C₂H₄S

Thiirane

A₁

3186

3014

0.946

122

579

A₁

1510

1457

0.965

122

580

A₁

667

627

0.941

122

581

B₁

839

824

0.983

122

582

B₂

3181

3013

0.947

122

583

B₂

1070

1051

0.983

122

584

CH₃COF

Acetyl fluoride

3225

3043

0.944

123

585

3112

2955

0.950

123

586

1900

1870

0.984

123

587

1497

1440

0.962

123

588

1423

1378

0.968

123

589

1213

1188

0.979

123

590

1024

1000

0.977

123

591

847

826

0.975

123

592

602

598

0.993

123

593

420

1.000

123

594

3186

3004

0.943

123

595

1511

1437

0.951

123

596

1083

1054

0.973

123

597

581

567

0.976

123

598

135

123

0.911

123

599

CH₃COCl

Acetyl Chloride

3208

3027

0.944

124

600

3103

2948

0.950

124

601

1851

1818

0.982

124

602

1489

1415

0.950

124

603

1408

1368

0.971

124

604

1139

1108

0.973

124

605

986

956

0.970

124

606

615

604

0.981

124

607

450

445

0.988

124

608

351

348

0.991

124

609

3182

2990

0.940

124

610

1501

1431

0.953

124

611

1057

1032

0.976

124

612

528

518

0.981

124

613

150

166

1.105

124

614

C₂H₆

Ethane

A_1g

3086

2954

0.957

125

615

A_1g

1440

1388

0.964

125

616

A_1g

1033

995

0.963

125

617

A_1u

309

289

0.934

125

618

A_2u

3087

2896

0.938

125

619

A_2u

1419

1379

0.972

125

620

E_g

3146

2969

0.944

125

621

E_g

1535

1468

0.956

125

622

E_g

1239

1190

0.961

125

623

E_u

3167

2985

0.943

125

624

E_u

1532

1469

0.959

125

625

E_u

831

822

0.989

125

626

C₃H₅

Allyl radical

A₁

3304

3114

0.942

126

627

A₁

3218

3048

0.947

126

628

A₁

1558

1488

0.955

126

629

A₁

1314

1245

0.947

126

630

A₁

1071

1066

0.996

126

631

A₁

433

427

0.986

126

632

A₂

581

549

0.945

126

633

B₁

1082

968

0.895

126

634

B₁

880

802

0.911

126

635

B₁

568

518

0.911

126

636

B₂

3300

3105

0.941

126

637

B₂

3205

3016

0.941

126

638

B₂

1522

1463

0.961

126

639

B₂

1429

1389

0.972

126

640

B₂

1140

1182

1.037

126

641

CH₃COOH

Acetic acid

3774

3583

0.950

127

642

3221

3051

0.947

127

643

3109

2944

0.947

127

644

1825

1788

0.980

127

645

1500

1430

0.953

127

646

1430

1382

0.966

127

647

1350

1264

0.936

127

648

1214

1182

0.974

127

649

1014

989

0.976

127

650

884

847

0.958

127

651

588

657

1.117

127

652

428

127

653

3182

2996

0.942

127

654

1512

1430

0.946

127

655

1083

1048

0.967

127

656

669

642

0.960

127

657

555

534

0.961

127

658

1.159

127

659

CH₃OCHO

methyl formate

3222

3045

0.945

128

660

3115

2969

0.953

128

661

3111

2943

0.946

128

662

1782

1754

0.984

128

663

1529

1454

0.951

128

664

1485

1445

0.973

128

665

1406

1371

0.975

128

666

1257

1207

0.960

128

667

1200

1166

0.972

128

668

962

925

0.961

128

669

777

767

0.987

128

670

310

318

1.026

128

671

3188

3012

0.945

128

672

1525

1443

0.946

128

673

1198

1168

0.975

128

674

1068

1032

0.966

128

675

352

332

0.942

128

676

160

130

0.813

128

677

C₃H₃NO

Oxazole

3342

3170

0.949

129

678

3320

3144

0.947

129

679

3306

3141

0.950

129

680

1563

1537

0.984

129

681

1521

1504

0.989

129

682

1368

1324

0.968

129

683

1277

1252

0.980

129

684

1193

1139

0.955

129

685

1153

1086

0.942

129

686

1114

1078

0.968

129

687

1093

1046

0.957

129

688

922

899

0.975

129

689

912

854

0.936

129

690

895

907

1.013

129

691

857

830

0.969

129

692

794

750

0.945

129

693

674

647

0.959

129

694

637

607

0.953

129

695

CH₃CHF₂

Ethane, 1,1-difluoro-

3198

3015

0.943

130

696

3140

2975

0.947

130

697

3105

2964

0.955

130

698

1515

1457

0.962

130

699

1464

1413

0.965

130

700

1410

1357

0.963

130

701

1180

1171

0.992

130

702

1171

1140

0.973

130

703

890

868

0.975

130

704

571

569

0.997

130

705

473

468

0.990

130

706

3196

130

707

1513

130

708

1406

1362

0.969

130

709

1164

1135

0.975

130

710

966

942

0.975

130

711

389

130

712

237

130

713

CH₃CH₂Cl

Ethyl chloride

3163

2967

0.938

131

714

3135

2946

0.940

131

715

3086

2881

0.934

131

716

1525

1463

0.959

131

717

1522

1448

0.952

131

718

1427

1385

0.971

131

719

1331

1289

0.968

131

720

1115

1081

0.969

131

721

1013

974

0.961

131

722

713

677

0.949

131

723

338

336

0.993

131

724

3191

3014

0.944

131

725

3169

2986

0.942

131

726

1515

1448

0.956

131

727

1298

1251

0.963

131

728

1097

974

0.888

131

729

799

786

0.983

131

730

266

251

0.943

131

731

C₃H₆

Cyclopropane

A₁'

3208

3038

0.947

132

732

A₁'

1538

1479

0.962

132

733

A₁'

1240

1188

0.958

132

734

A₁"

1155

1126

0.975

132

735

A₂'

1076

1070

0.994

132

736

A₂"

3289

3103

0.944

132

737

A₂"

862

854

0.991

132

738

3195

3025

0.947

132

739

1489

1438

0.966

132

740

1045

1029

0.985

132

741

910

866

0.952

132

742

3267

3082

0.943

132

743

1219

1188

0.974

132

744

738

739

1.002

132

745

CH₂CHCH₃

Propene

3263

3090

0.947

133

746

3193

3013

0.943

133

747

3174

2991

0.942

133

748

3155

2954

0.936

133

749

3071

2871

0.935

133

750

1717

1650

0.961

133

751

1522

1470

0.966

133

752

1466

1420

0.969

133

753

1420

1378

0.970

133

754

1327

1297

0.978

133

755

1202

1171

0.974

133

756

952

963

1.012

133

757

946

920

0.973

133

758

424

428

1.009

133

759

3138

2954

0.941

133

760

1509

1443

0.956

133

761

1087

1045

0.961

133

762

1039

991

0.954

133

763

946

912

0.964

133

764

595

578

0.971

133

765

215

174

0.808

133

766

CH₃CH₂OH

Ethanol

3866

3653

0.945

134

767

3170

2984

0.941

134

768

3091

2939

0.951

134

769

3055

2900

0.949

134

770

1555

1490

0.958

134

771

1528

1464

0.958

134

772

1467

1412

0.962

134

773

1413

1371

0.971

134

774

1277

1256

0.984

134

775

1122

1091

0.972

134

776

1060

1028

0.970

134

777

917

888

0.968

134

778

419

417

0.994

134

779

3175

2991

0.942

134

780

3088

2910

0.942

134

781

1512

1446

0.956

134

782

1324

1275

0.963

134

783

1197

1161

0.970

134

784

826

812

0.983

134

785

283

251

0.887

134

786

235

200

0.852

134

787

CH₃OCH₃

Dimethyl ether

A₁

3178

2996

0.943

135

788

A₁

3038

2817

0.927

135

789

A₁

1542

1464

0.949

135

790

A₁

1503

1452

0.966

135

791

A₁

1281

1244

0.971

135

792

A₁

965

928

0.962

135

793

A₁

420

418

0.994

135

794

A₂

3088

2952

0.956

135

795

A₂

1517

1464

0.965

135

796

A₂

1182

1150

0.973

135

797

A₂

198

203

1.023

135

798

B₁

3080

2925

0.950

135

799

B₁

1528

1464

0.958

135

800

B₁

1213

1179

0.972

135

801

B₁

259

242

0.936

135

802

B₂

3176

2996

0.943

135

803

B₂

3033

2817

0.929

135

804

B₂

1525

1464

0.960

135

805

B₂

1470

1452

0.987

135

806

B₂

1221

1227

1.005

135

807

B₂

1139

1102

0.968

135

808

CH₃CH₂SH

ethanethiol

3163

2966

0.938

136

809

3171

2980

0.940

136

810

3153

2967

0.941

136

811

3116

2872

0.922

136

812

3084

2872

0.931

136

813

3144

2930

0.932

136

814

3112

2902

0.932

136

815

2768

2580

0.932

136

816

1526

1453

0.952

136

817

3078

2875

0.934

136

818

2761

2591

0.939

136

819

1517

1453

0.958

136

820

1426

1385

0.972

136

821

1521

1462

0.961

136

822

1518

1452

0.957

136

823

1309

1.000

136

824

1133

1097

0.968

136

825

1501

1437

0.957

136

826

1424

1377

0.967

136

827

1022

978

0.957

136

828

874

870

0.995

136

829

1316

1269

0.964

136

830

1300

1246

0.958

136

831

710

660

0.929

136

832

307

332

1.082

136

833

1137

1093

0.962

136

834

1090

1051

0.964

136

835

3171

2966

0.935

136

836

3150

2930

0.930

136

837

1013

970

0.958

136

838

887

867

0.978

136

839

1521

1453

0.955

136

840

1289

1269

0.984

136

841

748

735

0.982

136

842

692

658

0.951

136

843

1061

1049

0.988

136

844

801

745

0.930

136

845

334

319

0.956

136

846

259

136

847

204

136

848

CH₃SCH₃

Dimethyl sulfide

A₁

3179

2997

0.943

137

849

A₁

3085

2925

0.948

137

850

A₁

1515

1447

0.955

137

851

A₁

1376

1337

0.971

137

852

A₁

1061

1030

0.971

137

853

A₁

733

695

0.948

137

854

A₁

267

280

1.050

137

855

A₂

3166

2970

0.938

137

856

A₂

1491

1427

0.957

137

857

A₂

967

946

0.978

137

858

A₂

180

175

0.973

137

859

B₁

3156

2970

0.941

137

860

B₁

1501

1439

0.959

137

861

B₁

1006

973

0.967

137

862

B₁

197

183

0.930

137

863

B₂

3180

2999

0.943

137

864

B₂

3091

2919

0.944

137

865

B₂

1505

1442

0.958

137

866

B₂

1352

1315

0.973

137

867

B₂

925

903

0.977

137

868

B₂

785

742

0.945

137

869

CHCCH₂CH₃

1-Butyne

3485

3332

0.956

138

870

3168

2988

0.943

138

871

3090

138

872

3083

138

873

2147

2116

0.986

138

874

1528

1470

0.962

138

875

1493

1446

0.968

138

876

1421

1385

0.975

138

877

1354

1322

0.976

138

878

1103

1070

0.970

138

879

1051

1008

0.959

138

880

867

840

0.969

138

881

641

634

0.989

138

882

509

1.000

138

883

193

197

1.020

138

884

3172

2988

0.942

138

885

3121

2939

0.942

138

886

1525

1462

0.959

138

887

1308

1261

0.964

138

888

1121

1090

0.973

138

889

788

782

0.992

138

890

638

630

0.987

138

891

344

0.998

138

892

218

213

0.978

138

893

CH₂CCHCH₃

1,2-Butadiene

3184

3061

0.961

139

894

3180

3010

0.947

139

895

3168

2965

0.936

139

896

3077

2905

0.944

139

897

2054

1970

0.959

139

898

1528

1453

0.951

139

899

1487

1437

0.966

139

900

1422

1389

0.977

139

901

1369

1330

0.972

139

902

1158

1132

0.977

139

903

1102

1074

0.975

139

904

894

876

0.980

139

905

887

859

0.968

139

906

565

555

0.982

139

907

206

210

1.022

139

908

3251

3061

0.942

139

909

3142

2965

0.944

139

910

1512

1453

0.961

139

911

1074

1110

1.033

139

912

1035

1011

0.977

139

913

909

842

0.926

139

914

539

523

0.970

139

915

346

322

0.931

139

916

C₄H₆

Cyclobutene

A₁

3242

3060

0.944

140

917

A₁

3097

2935

0.948

140

918

A₁

1611

1570

0.975

140

919

A₁

1514

1450

0.958

140

920

A₁

1223

1276

1.043

140

921

A₁

1150

1186

1.031

140

922

A₁

1020

1113

1.091

140

923

A₁

918

886

0.965

140

924

A₂

3138

2955

0.942

140

925

A₂

1198

1276

1.065

140

926

A₂

1035

1081

1.044

140

927

A₂

947

850

0.898

140

928

A₂

302

325

1.076

140

929

B₁

3153

2955

0.937

140

930

B₁

1122

1074

0.957

140

931

B₁

887

846

0.954

140

932

B₁

649

635

0.978

140

933

B₂

3200

3047

0.952

140

934

B₂

3091

2916

0.943

140

935

B₂

1491

1427

0.957

140

936

B₂

1323

1294

0.978

140

937

B₂

1240

1214

0.979

140

938

B₂

922

888

0.963

140

939

B₂

848

740

0.873

140

940

C₄H₆

Methylenecyclopropane

A₁

3182

3010

0.946

141

941

A₁

3173

3002

0.946

141

942

A₁

1847

1743

0.944

141

943

A₁

1502

1437

0.957

141

944

A₁

1461

1410

0.965

141

945

A₁

1079

1036

0.960

141

946

A₁

1015

1002

0.987

141

947

A₁

754

723

0.959

141

948

A₂

3241

3051

0.941

141

949

A₂

1173

1144

0.975

141

950

A₂

959

937

0.977

141

951

A₂

620

616

0.994

141

952

B₁

3258

3071

0.943

141

953

B₁

1101

1072

0.973

141

954

B₁

945

889

0.940

141

955

B₁

753

748

0.994

141

956

B₁

290

360

1.241

141

957

B₂

3253

3086

0.949

141

958

B₂

3162

2999

0.948

141

959

B₂

1459

1353

0.928

141

960

B₂

1153

1174

1.018

141

961

B₂

1050

1125

1.071

141

962

B₂

923

792

0.858

141

963

B₂

349

290

0.832

141

964

C₄H₆

Bicyclo[1.1.0]butane

A₁

3308

3131

0.947

142

965

A₁

3221

3044

0.945

142

966

A₁

3111

2935

0.943

142

967

A₁

1547

1501

0.971

142

968

A₁

1311

1266

0.966

142

969

A₁

1117

1081

0.967

142

970

A₁

888

839

0.944

142

971

A₁

664

657

0.990

142

972

A₁

422

423

1.000

142

973

A₂

1185

1172

0.989

142

974

A₂

1083

1063

0.982

142

975

A₂

939

909

0.968

142

976

A₂

869

838

0.965

142

977

B₁

3293

3120

0.947

142

978

B₁

1178

1110

0.942

142

979

B₁

1144

1092

0.954

142

980

B₁

998

980

0.982

142

981

B₁

764

737

0.965

142

982

B₂

3224

3044

0.944

142

983

B₂

3119

2969

0.952

142

984

B₂

1509

1485

0.984

142

985

B₂

1330

1261

0.948

142

986

B₂

1121

1081

0.964

142

987

B₂

954

935

0.980

142

988

CH₃CH₂NH₂

Ethylamine

3533

3345

0.947

143

989

3147

2985

0.949

143

990

3091

2840

0.919

143

991

3068

2860

0.932

143

992

1659

1622

0.978

143

993

1528

1487

0.973

143

994

1514

1465

0.968

143

995

1419

1378

0.971

143

996

1392

1397

1.004

143

997

1164

1016

0.873

143

998

1103

1086

0.985

143

999

908

892

0.982

143

1000

853

773

0.907

143

1001

405

403

0.996

143

1002

3617

3412

0.943

143

1003

3151

2924

0.928

143

1004

3122

2906

0.931

143

1005

1520

1455

0.957

143

1006

1403

1238

0.882

143

1007

1284

1293

1.007

143

1008

1014

1117

1.102

143

1009

777

816

1.050

143

1010

275

259

0.941

143

1011

244

218

0.895

143

1012

C₃H₆O

2-Propen-1-ol

3858

3675

0.952

144

1013

3266

3102

0.950

144

1014

3205

3022

0.943

144

1015

3180

2995

0.942

144

1016

3086

2934

0.951

144

1017

3043

2866

0.942

144

1018

1718

1654

0.963

144

1019

1538

1453

0.945

144

1020

1485

1414

0.952

144

1021

1431

1384

0.967

144

1022

1313

1320

1.006

144

1023

1295

1293

0.998

144

1024

1246

1191

0.956

144

1025

1170

1132

0.967

144

1026

1074

1110

1.034

144

1027

1036

1038

1.001

144

1028

979

995

1.017

144

1029

962

919

0.956

144

1030

931

885

0.950

144

1031

666

606

0.909

144

1032

337

377

1.120

144

1033

241

277

1.149

144

1034

115

188

1.630

144

1035

CH₃CH₂CHO

Propanal

3176

2981

0.939

145

1036

3096

2904

0.938

145

1037

3065

2895

0.945

145

1038

2957

2809

0.950

145

1039

1773

1743

0.983

145

1040

1526

1460

0.956

145

1041

1469

1416

0.964

145

1042

1437

1390

0.967

145

1043

1420

1376

0.969

145

1044

1387

1335

0.962

145

1045

1135

1093

0.963

145

1046

1019

993

0.975

145

1047

885

848

0.958

145

1048

675

668

0.989

145

1049

258

271

1.050

145

1050

3175

2992

0.942

145

1051

3098

2942

0.950

145

1052

1525

1451

0.952

145

1053

1304

1250

0.959

145

1054

1161

1118

0.963

145

1055

918

892

0.972

145

1056

672

660

0.982

145

1057

233

220

0.945

145

1058

146

135

0.926

145

1059

C₃H₆S

Thietane

3178

2994

0.942

146

1060

3153

2972

0.943

146

1061

3113

2946

0.946

146

1062

3097

2903

0.937

146

1063

1532

1470

0.959

146

1064

1507

1452

0.964

146

1065

1267

1224

0.966

146

1066

1233

1183

0.960

146

1067

1008

975

0.968

146

1068

973

933

0.959

146

1069

886

845

0.954

146

1070

720

700

0.972

146

1071

534

529

0.990

146

1072

186

146

1073

3174

2994

0.943

146

1074

3115

2950

0.947

146

1075

1504

1454

0.967

146

1076

1324

1281

0.967

146

1077

1277

1229

0.963

146

1078

1202

1165

0.969

146

1079

1056

1011

0.958

146

1080

1009

986

0.978

146

1081

836

823

0.984

146

1082

708

677

0.956

146

1083

C₃H₈

Propane

A₁

3153

2977

0.944

147

1084

A₁

3077

2962

0.962

147

1085

A₁

3072

2887

0.940

147

1086

A₁

1535

1476

0.962

147

1087

A₁

1515

1462

0.965

147

1088

A₁

1430

1392

0.973

147

1089

A₁

1193

1158

0.971

147

1090

A₁

902

869

0.963

147

1091

A₁

370

369

0.998

147

1092

A₂

3141

2967

0.945

147

1093

A₂

1517

1451

0.957

147

1094

A₂

1335

1278

0.958

147

1095

A₂

918

940

1.024

147

1096

A₂

208

216

1.040

147

1097

B₁

3149

2973

0.944

147

1098

B₁

3108

2968

0.955

147

1099

B₁

1535

1472

0.959

147

1100

B₁

1229

1192

0.970

147

1101

B₁

748

1.000

147

1102

B₁

272

268

0.985

147

1103

B₂

3151

2968

0.942

147

1104

B₂

3072

2887

0.940

147

1105

B₂

1518

1464

0.965

147

1106

B₂

1415

1378

0.974

147

1107

B₂

1377

1338

0.972

147

1108

B₂

1093

1054

0.965

147

1109

B₂

937

922

0.984

147

1110

C₃H₇N

Cyclopropylamine

3542

3348

0.945

148

1111

3285

3100

0.944

148

1112

3197

3032

0.948

148

1113

3144

2975

0.946

148

1114

1664

1617

0.971

148

1115

1523

1456

0.956

148

1116

1425

1374

0.964

148

1117

1266

1214

0.959

148

1118

1191

1168

0.980

148

1119

1041

1150

1.105

148

1120

1024

1020

0.996

148

1121

849

989

1.165

148

1122

809

805

0.996

148

1123

773

762

0.985

148

1124

414

408

0.985

148

1125

3628

3412

0.940

148

1126

3270

3100

0.948

148

1127

3188

3023

0.948

148

1128

1470

1424

0.969

148

1129

1271

1104

0.869

148

1130

1201

1045

0.870

148

1131

1135

1026

0.904

148

1132

1054

940

0.892

148

1133

916

884

0.965

148

1134

843

830

0.984

148

1135

405

396

0.977

148

1136

272

254

0.932

148

1137

CH₃CHClCH₃

Propane, 2-chloro-

3175

3005

0.946

149

1138

3160

2955

0.935

149

1139

3124

2927

0.937

149

1140

3079

2878

0.935

149

1141

1531

1472

0.961

149

1142

1518

1454

0.958

149

1143

1430

1390

0.972

149

1144

1301

1270

0.976

149

1145

1205

1163

0.965

149

1146

1096

1065

0.972

149

1147

931

888

0.954

149

1148

668

633

0.947

149

1149

428

418

0.977

149

1150

343

336

0.980

149

1151

277

253

0.912

149

1152

3173

2997

0.945

149

1153

3153

2985

0.947

149

1154

3077

2947

0.958

149

1155

1509

1472

0.976

149

1156

1502

1454

0.968

149

1157

1415

1377

0.973

149

1158

1376

1334

0.970

149

1159

1176

1123

0.955

149

1160

972

1.000

149

1161

948

936

0.988

149

1162

329

317

0.964

149

1163

238

276

1.160

149

1164

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3179

2989

0.940

150

1165

A₁

3161

2941

0.930

150

1166

A₁

3066

2911

0.950

150

1167

A₁

1730

1661

0.960

150

1168

A₁

1526

1470

0.964

150

1169

A₁

1459

1416

0.970

150

1170

A₁

1422

1366

0.961

150

1171

A₁

1093

1064

0.974

150

1172

A₁

840

801

0.954

150

1173

A₁

375

383

1.022

150

1174

A₂

3125

2970

0.950

150

1175

A₂

1497

1459

0.975

150

1176

A₂

1032

1076

1.043

150

1177

A₂

715

150

1178

A₂

172

193

1.125

150

1179

B₁

3126

2945

0.942

150

1180

B₁

1516

1444

0.952

150

1181

B₁

1116

1079

0.967

150

1182

B₁

937

890

0.950

150

1183

B₁

430

429

0.997

150

1184

B₁

222

196

0.882

150

1185

B₂

3253

3086

0.949

150

1186

B₂

3159

2980

0.943

150

1187

B₂

3063

2893

0.944

150

1188

B₂

1506

1458

0.968

150

1189

B₂

1420

1381

0.973

150

1190

B₂

1318

1282

0.972

150

1191

B₂

1000

1043

1.043

150

1192

B₂

974

1.000

150

1193

B₂

433

430

0.993

150

1194

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3200

3033

0.948

151

1195

A₁

3177

2965

0.933

151

1196

A₁

3075

2878

0.936

151

1197

A₁

1738

1669

0.961

151

1198

A₁

1521

1448

0.952

151

1199

A₁

1430

1397

0.977

151

1200

A₁

1296

1261

0.973

151

1201

A₁

1038

986

0.950

151

1202

A₁

889

880

0.990

151

1203

A₁

297

290

0.975

151

1204

A₂

3132

2988

0.954

151

1205

A₂

1506

1464

0.972

151

1206

A₂

1075

1037

0.965

151

1207

A₂

1012

880

0.870

151

1208

A₂

391

396

1.012

151

1209

B₁

3132

2965

0.947

151

1210

B₁

1513

1448

0.957

151

1211

B₁

1081

986

0.912

151

1212

B₁

707

673

0.952

151

1213

B₂

3171

3033

0.957

151

1214

B₂

3156

2965

0.940

151

1215

B₂

3072

2900

0.944

151

1216

B₂

1511

1448

0.958

151

1217

B₂

1448

1420

0.981

151

1218

B₂

1396

1397

1.001

151

1219

B₂

1169

1135

0.971

151

1220

B₂

1000

986

0.986

151

1221

B₂

555

583

1.051

151

1222

CH₃CH₂CH₂CN

Butanenitrile

3164

2977

0.941

152

1223

3098

2895

0.934

152

1224

3087

2888

0.936

152

1225

3078

2883

0.937

152

1226

2226

2263

1.017

152

1227

1528

1472

0.963

152

1228

1515

1457

0.962

152

1229

1485

1438

0.968

152

1230

1428

1393

0.975

152

1231

1399

1346

0.962

152

1232

1309

1334

1.019

152

1233

1134

1100

0.970

152

1234

1086

1053

0.970

152

1235

987

920

0.932

152

1236

896

842

0.940

152

1237

527

551

1.047

152

1238

349

358

1.025

152

1239

163

152

1240

3156

2986

0.946

152

1241

3140

2964

0.944

152

1242

3123

2950

0.945

152

1243

1529

1469

0.961

152

1244

1347

1267

0.941

152

1245

1280

1234

0.964

152

1246

1142

1083

0.949

152

1247

880

871

0.990

152

1248

737

764

1.037

152

1249

378

370

0.980

152

1250

242

152

1251

152

1252

N(CH₃)₃

Trimethylamine

A₁

3114

2953

0.948

153

1253

A₁

2973

2775

0.933

153

1254

A₁

1528

1459

0.955

153

1255

A₁

1483

1444

0.974

153

1256

A₁

1224

1186

0.969

153

1257

A₁

866

828

0.957

153

1258

A₁

375

367

0.977

153

1259

A₂

3155

2977

0.944

153

1260

A₂

1503

1453

0.967

153

1261

A₂

1064

1046

0.984

153

1262

A₂

227

255

1.124

153

1263

3159

2981

0.944

153

1264

3112

2953

0.949

153

1265

2968

2776

0.935

153

1266

1533

1471

0.960

153

1267

1504

1444

0.960

153

1268

1441

1409

0.978

153

1269

1316

1275

0.969

153

1270

1132

1103

0.974

153

1271

1078

1043

0.968

153

1272

425

424

0.997

153

1273

281

1.001

153

1274

CH₃CH(CH₃)CH₃

Isobutane

A₁

3141

2965

0.944

154

1275

A₁

3065

2904

0.947

154

1276

A₁

3058

2880

0.942

154

1277

A₁

1539

1477

0.960

154

1278

A₁

1433

1394

0.973

154

1279

A₁

1223

1177

0.962

154

1280

A₁

828

797

0.963

154

1281

A₁

429

426

0.993

154

1282

A₂

3145

154

1283

A₂

1498

154

1284

A₂

963

154

1285

A₂

180

198

1.101

154

1286

3147

2962

0.941

154

1287

3134

2951

0.942

154

1288

3061

2887

0.943

154

1289

1527

1468

0.961

154

1290

1510

1459

0.966

154

1291

1405

1371

0.976

154

1292

1370

1330

0.971

154

1293

1212

1166

0.962

154

1294

1001

961

0.960

154

1295

928

918

0.989

154

1296

366

367

1.003

154

1297

256

280

1.093

154

1298

How do we calculate the scaling factor?

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

900

800

700

600

500

400

300

200

100

0.70

0.75

0.80

0.85

0.90

0.95

1.00

1.05

1.10

1.15

1.20

1.25

1.30

1.35

Ratio of experimental frequency to calculated frequency

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