CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

MP2/cc-pV(T+d)Z

Scale factor	How many	Source
Molecules	Vibrations
0.953 ± 0.025	134	1634	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.953 ± 0.025

134

1634

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4526	4161	0.919	1	1
LiH	Lithium Hydride	1	Σ	1424	1360	0.955	2	2
NaH	sodium hydride	1	Σ	1164	1133	0.973	3	3
CH	Methylidyne	1	Σ	2941	2733	0.929	4	4
CN	Cyano radical	1	Σ	2895	2042	0.705	5	5
N₂	Nitrogen diatomic	1	Σ_g	2196	2330	1.061	6	6
OH	Hydroxyl radical	1	Σ	3820	3570	0.934	7	7
BeO	beryllium oxide	1	Σ	1406	1435	1.020	8	8
CO	Carbon monoxide	1	Σ	2122	2143	1.010	9	9
MgO	magnesium oxide	1	Σ	1034	775	0.750	10	10
CS	carbon monosulfide	1	Σ	1301	1272	0.978	11	11
HF	Hydrogen fluoride	1	Σ	4176	3961	0.949	12	12
LiF	lithium fluoride	1	Σ	902	896	0.993	13	13
CF	Fluoromethylidyne	1	Σ	1343	1286	0.958	14	14
F₂	Fluorine diatomic	1	Σ_g	1017	894	0.879	15	15
NaF	sodium fluoride	1	Σ	545	529	0.971	16	16
HCl	Hydrogen chloride	1	Σ	3060	2886	0.943	17	17
Cl₂	Chlorine diatomic	1	Σ_g	580	554	0.957	18	18
BeH₂	beryllium dihydride	2	Σ_u	2274	2159	0.950	19	19
		3	Π_u	718	698	0.972	19	20
MgH₂	magnesium dihydride	2	Σ_u	1666	1572	0.944	20	21
		3	Π_u	448	440	0.982	20	22
HCN	Hydrogen cyanide	1	Σ	3476	3312	0.953	21	23
		2	Σ	2027	2089	1.030	21	24
		3	Π	719	712	0.990	21	25
HNC	hydrogen isocyanide	1	Σ	3835	3653	0.952	22	26
		2	Σ	2026	2029	1.002	22	27
		3	Π	505	477	0.945	22	28
H₂O	Water	1	A₁	3856	3657	0.948	23	29
		2	A₁	1652	1595	0.966	23	30
		3	B₂	3977	3756	0.944	23	31
LiOH	lithium hydroxide	1	Σ	4024	3688	0.916	24	32
		2	Σ	956	871	0.911	24	33
		3	Π	326	257	0.786	24	34
HCO	Formyl radical	1	A'	2756	2434	0.883	25	35
		2	A'	1930	1868	0.968	25	36
		3	A'	1121	1081	0.964	25	37
HO₂	Hydroperoxy radical	1	A'	3696	3436	0.930	26	38
		2	A'	1457	1392	0.955	26	39
		3	A'	1233	1098	0.890	26	40
CO₂	Carbon dioxide	1	Σ_g	1332	1333	1.001	27	41
		2	Σ_u	2426	2349	0.968	27	42
		3	Π_u	656	667	1.017	27	43
NaOH	sodium hydroxide	1	Σ	3979	3637	0.914	28	44
		2	Σ	569	540	0.948	28	45
		3	Π	223	300	1.343	28	46
H₂S	Hydrogen sulfide	1	A₁	2784	2615	0.939	29	47
		2	A₁	1216	1183	0.972	29	48
		3	B₂	2802	2626	0.937	29	49
OCS	Carbonyl sulfide	1	Σ	2101	2062	0.981	30	50
		2	Σ	892	859	0.963	30	51
		3	Π	525	520	0.990	30	52
SO₂	Sulfur dioxide	1	A₁	1135	1151	1.015	31	53
		2	A₁	507	518	1.021	31	54
		3	B₂	1365	1362	0.998	31	55
CS₂	Carbon disulfide	1	Σ_g	678	658	0.970	32	56
		2	Σ_u	1627	1535	0.943	32	57
		3	Π_u	406	397	0.979	32	58
CF₂	Difluoromethylene	1	A₁	1271	1225	0.964	33	59
		2	A₁	681	667	0.980	33	60
		3	B₂	1166	1114	0.956	33	61
FNO	Nitrosyl fluoride	1	A'	1870	1844	0.986	34	62
		2	A'	770	766	0.995	34	63
		3	A'	505	520	1.029	34	64
NF₂	Difluoroamino radical	1	A₁	1143	1075	0.940	35	65
		2	A₁	595	573	0.963	35	66
		3	B₂	1002	942	0.941	35	67
F₂O	Difluorine monoxide	1	A₁	985	928	0.942	36	68
		2	A₁	486	461	0.949	36	69
		3	B₂	916	831	0.907	36	70
ClCN	chlorocyanogen	1	Σ	2137	2216	1.037	37	71
		2	Σ	757	744	0.982	37	72
		3	Π	387	378	0.978	37	73
C₂H₂	Acetylene	1	Σ_g	3540	3374	0.953	38	74
		2	Σ_g	1975	1974	1.000	38	75
		3	Σ_u	3445	3289	0.955	38	76
		4	Π_g	590	612	1.037	38	77
		5	Π_u	754	730	0.968	38	78
NH₃	Ammonia	1	A₁	3512	3337	0.950	39	79
		2	A₁	1088	950	0.873	39	80
		3	E	3655	3444	0.942	39	81
		4	E	1687	1627	0.965	39	82
C₂N₂	Cyanogen	1	Σ_g	2249	2330	1.036	40	83
		2	Σ_g	860	846	0.984	40	84
		3	Σ_u	2054	2158	1.051	40	85
		4	Π_g	508	503	0.990	40	86
		5	Π_u	238	234	0.981	40	87
H₂CO	Formaldehyde	1	A₁	2971	2782	0.937	41	88
		2	A₁	1772	1746	0.985	41	89
		3	A₁	1553	1500	0.966	41	90
		4	B₁	1209	1167	0.965	41	91
		5	B₂	3044	2843	0.934	41	92
		6	B₂	1280	1249	0.976	41	93
H₂O₂	Hydrogen peroxide	1	A	3820	3599	0.942	42	94
		2	A	1437	1402	0.975	42	95
		3	A	944	877	0.929	42	96
		4	A	372	371	0.997	42	97
		5	B	3819	3608	0.945	42	98
		6	B	1328	1266	0.953	42	99
HNCO	Isocyanic acid	1	A'	3720	3538	0.951	43	100
		2	A'	2342	2269	0.969	43	101
		3	A'	1304	1327	1.018	43	102
		4	A'	793	777	0.979	43	103
		5	A'	565	577	1.022	43	104
		6	A"	628	656	1.045	43	105
HNO₂	Nitrous acid	1	A'	3791	3591	0.947	44	106
		2	A'	1672	1700	1.016	44	107
		3	A'	1299	1263	0.973	44	108
		4	A'	837	790	0.944	44	109
		5	A'	621	596	0.958	44	110
		6	A"	594	543	0.914	44	111
H₂CS	Thioformaldehyde	1	A₁	3109	2971	0.956	45	112
		2	A₁	1506	1456	0.967	45	113
		3	A₁	1103	1059	0.961	45	114
		4	B₁	1027	990	0.964	45	115
		5	B₂	3203	3025	0.944	45	116
		6	B₂	1015	991	0.976	45	117
CF₂O	Carbonic difluoride	1	A₁	1973	1928	0.977	46	118
		2	A₁	980	965	0.985	46	119
		3	A₁	591	584	0.989	46	120
		4	B₁	790	774	0.980	46	121
		5	B₂	1275	1249	0.980	46	122
		6	B₂	624	626	1.003	46	123
BF₃	Borane, trifluoro-	1	A₁'	895	888	0.992	47	124
		2	A₂"	698	691	0.990	47	125
		3	E'	1484	1449	0.977	47	126
		4	E'	481	480	0.997	47	127
CF₃	Trifluoromethyl radical	1	A₁	1122	1089	0.970	48	128
		2	A₁	717	701	0.978	48	129
		3	E	1298	1260	0.971	48	130
		4	E	517	509	0.984	48	131
NF₃	Nitrogen trifluoride	1	A₁	1072	1032	0.962	49	132
		2	A₁	674	647	0.960	49	133
		3	E	950	907	0.955	49	134
		4	E	510	492	0.965	49	135
CH₄	Methane	1	A₁	3076	2917	0.948	50	136
		2	E	1586	1534	0.967	50	137
		3	T₂	3211	3019	0.940	50	138
		4	T₂	1350	1306	0.967	50	139
CH₂NH	Methanimine	1	A'	3481	3263	0.937	51	140
		2	A'	3195	3024	0.947	51	141
		3	A'	3089	2914	0.943	51	142
		4	A'	1680	1638	0.975	51	143
		5	A'	1495	1452	0.971	51	144
		6	A'	1378	1344	0.976	51	145
		7	A'	1075	1058	0.984	51	146
		8	A"	1177	1127	0.957	51	147
		9	A"	1101	1061	0.963	51	148
CH₂CO	Ketene	1	A₁	3235	3070	0.949	52	149
		2	A₁	2218	2152	0.970	52	150
		3	A₁	1417	1388	0.979	52	151
		4	A₁	1157	1118	0.966	52	152
		5	B₁	587	588	1.002	52	153
		6	B₁	514	528	1.028	52	154
		7	B₂	3344	3166	0.947	52	155
		8	B₂	989	977	0.987	52	156
		9	B₂	434	433	0.998	52	157
HCOOH	Formic acid	1	A'	3763	3570	0.949	53	158
		2	A'	3125	2943	0.942	53	159
		3	A'	1818	1770	0.974	53	160
		4	A'	1420	1387	0.977	53	161
		5	A'	1318	1229	0.932	53	162
		6	A'	1138	1105	0.971	53	163
		7	A'	629	625	0.993	53	164
		8	A"	1069	1033	0.966	53	165
		9	A"	687	638	0.929	53	166
HNO₃	Nitric acid	1	A'	3751	3550	0.947	54	167
		2	A'	1872	1708	0.912	54	168
		3	A'	1351	1331	0.985	54	169
		4	A'	1335	1325	0.993	54	170
		5	A'	911	879	0.965	54	171
		6	A'	673	647	0.962	54	172
		7	A'	594	579	0.975	54	173
		8	A"	783	762	0.974	54	174
		9	A"	497	456	0.918	54	175
C₃O₂	Carbon suboxide	1	Σ_g	2235	2196	0.983	55	176
		2	Σ_g	770	786	1.021	55	177
		3	Σ_u	2455	2258	0.920	55	178
		4	Σ_u	1608	1573	0.978	55	179
		5	Π_g	579	573	0.990	55	180
		6	Π_u	542	550	1.015	55	181
		7	Π_u	63	61	0.969	55	182
CH₃F	Methyl fluoride	1	A₁	3087	2930	0.949	56	183
		2	A₁	1513	1464	0.968	56	184
		3	A₁	1100	1049	0.954	56	185
		4	E	3187	3006	0.943	56	186
		5	E	1524	1467	0.962	56	187
		6	E	1218	1182	0.971	56	188
CH₂F₂	Methane, difluoro-	1	A₁	3120	2948	0.945	57	189
		2	A₁	1571	1508	0.960	57	190
		3	A₁	1145	1111	0.970	57	191
		4	A₁	538	529	0.983	57	192
		5	A₂	1303	1262	0.968	57	193
		6	B₁	3202	3014	0.941	57	194
		7	B₁	1211	1178	0.973	57	195
		8	B₂	1494	1435	0.961	57	196
		9	B₂	1140	1090	0.956	57	197
CHF₃	Methane, trifluoro-	1	A₁	3204	3036	0.948	58	198
		2	A₁	1165	1117	0.959	58	199
		3	A₁	712	700	0.984	58	200
		4	E	1431	1372	0.959	58	201
		5	E	1198	1152	0.962	58	202
		6	E	515	507	0.984	58	203
FNO₃	Fluorine nitrate	1	A'	1972	1759	0.892	59	204
		2	A'	1329	1301	0.979	59	205
		3	A'	993	928	0.934	59	206
		4	A'	791	804	1.017	59	207
		5	A'	632	633	1.001	59	208
		6	A'	423	455	1.075	59	209
		7	A'	296	303	1.023	59	210
		8	A"	716	709	0.990	59	211
		9	A"	158	152	0.962	59	212
CF₄	Carbon tetrafluoride	1	A₁	925	909	0.982	60	213
		2	E	440	435	0.988	60	214
		3	T₂	1312	1283	0.978	60	215
		4	T₂	640	631	0.986	60	216
CH₃Cl	Methyl chloride	1	A₁	3114	2966	0.953	61	217
		2	A₁	1397	1355	0.970	61	218
		3	A₁	771	732	0.949	61	219
		4	E	3224	3042	0.943	61	220
		5	E	1505	1455	0.967	61	221
		6	E	1044	1015	0.972	61	222
C₂H₄	Ethylene	1	A_g	3197	3026	0.947	62	223
		2	A_g	1684	1623	0.964	62	224
		3	A_g	1384	1342	0.970	62	225
		4	A_u	1076	1023	0.951	62	226
		5	B_1u	3179	2989	0.940	62	227
		6	B_1u	1485	1444	0.972	62	228
		7	B_2g	960	940	0.979	62	229
		8	B_2u	3294	3105	0.942	62	230
		9	B_2u	828	826	0.998	62	231
		10	B_3g	3268	3086	0.944	62	232
		11	B_3g	1247	1217	0.976	62	233
		12	B_3u	983	949	0.966	62	234
C₃H₃	Propargyl radical	1	A₁	3547	3322	0.937	63	235
		6	B₁	746	687	0.922	63	236
		7	B₁	623	490	0.787	63	237
C₄H₂	Diacetylene	6	Π_g	620	627	1.012	64	238
		7	Π_g	486	482	0.991	64	239
		8	Π_u	629	630	1.002	64	240
		9	Π_u	230	231	1.005	64	241
N₂H₄	Hydrazine	1	A	3625	3398	0.937	65	242
		2	A	3516	3329	0.947	65	243
		3	A	1693	1642	0.970	65	244
		4	A	1350	1275	0.945	65	245
		5	A	1142	1076	0.942	65	246
		6	A	852	780	0.916	65	247
		7	A	421	377	0.896	65	248
		8	B	3629	3350	0.923	65	249
		9	B	3510	3314	0.944	65	250
		10	B	1680	1628	0.969	65	251
		11	B	1315	1275	0.970	65	252
		12	B	1033	966	0.935	65	253
CH₃CN	Acetonitrile	1	A₁	3100	2954	0.953	66	254
		2	A₁	2217	2267	1.022	66	255
		3	A₁	1418	1385	0.977	66	256
		4	A₁	935	920	0.984	66	257
		5	E	3194	3009	0.942	66	258
		6	E	1496	1448	0.968	66	259
		7	E	1066	1041	0.977	66	260
		8	E	361	362	1.002	66	261
C₄N₂	2-Butynedinitrile	1	Σ_g	2245	2290	1.020	67	262
		2	Σ_g	2037	2119	1.040	67	263
		3	Σ_g	601	692	1.151	67	264
		4	Σ_u	2160	2241	1.037	67	265
		5	Σ_u	1159	1154	0.996	67	266
		6	Π_g	513	504	0.983	67	267
		7	Π_g	272	263	0.967	67	268
		8	Π_u	483	472	0.977	67	269
		9	Π_u	111	107	0.965	67	270
CH₃OH	Methyl alcohol	1	A'	3882	3681	0.948	68	271
		2	A'	3181	3000	0.943	68	272
		3	A'	3051	2844	0.932	68	273
		4	A'	1537	1477	0.961	68	274
		5	A'	1497	1455	0.972	68	275
		6	A'	1387	1345	0.969	68	276
		7	A'	1104	1060	0.960	68	277
		8	A'	1070	1033	0.966	68	278
		9	A"	3119	2960	0.949	68	279
		10	A"	1522	1477	0.971	68	280
		11	A"	1188	1165	0.980	68	281
		12	A"	309	200	0.646	68	282
C₂H₂O₂	Ethanedial	1	A_g	3020	2843	0.941	69	283
		2	A_g	1753	1745	0.995	69	284
		3	A_g	1390	1338	0.963	69	285
		4	A_g	1107	1065	0.962	69	286
		5	A_g	562	551	0.980	69	287
		6	A_u	834	801	0.960	69	288
		7	A_u	136	127	0.932	69	289
		8	B_g	1081	1048	0.970	69	290
		9	B_u	3016	2835	0.940	69	291
		10	B_u	1739	1732	0.996	69	292
		11	B_u	1347	1312	0.974	69	293
		12	B_u	331	339	1.024	69	294
CH₂CHF	Ethene, fluoro-	1	A'	3328	3115	0.936	70	295
		2	A'	3252	3080	0.947	70	296
		3	A'	3217	3052	0.949	70	297
		4	A'	1715	1654	0.964	70	298
		5	A'	1429	1380	0.966	70	299
		6	A'	1346	1306	0.971	70	300
		7	A'	1192	1156	0.970	70	301
		8	A'	949	929	0.979	70	302
		9	A'	485	483	0.997	70	303
		10	A"	979	940	0.961	70	304
		11	A"	879	863	0.982	70	305
		12	A"	742	711	0.959	70	306
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3250	3070	0.944	71	307
		2	A₁	1788	1728	0.967	71	308
		3	A₁	1425	1360	0.954	71	309
		4	A₁	950	926	0.974	71	310
		5	A₁	559	550	0.983	71	311
		6	A₂	731	714	0.976	71	312
		7	B₁	814	803	0.986	71	313
		8	B₁	648	611	0.943	71	314
		9	B₂	3364	3154	0.938	71	315
		10	B₂	1350	1302	0.964	71	316
		11	B₂	972	955	0.983	71	317
		12	B₂	441	438	0.993	71	318
CF₃CN	Acetonitrile, trifluoro-	1	A₁	2197	2275	1.036	72	319
		2	A₁	1263	1227	0.971	72	320
		3	A₁	823	802	0.974	72	321
		4	A₁	530	522	0.986	72	322
		5	E	1242	1214	0.977	72	323
		6	E	632	618	0.978	72	324
		7	E	469	463	0.986	72	325
		8	E	189	196	1.037	72	326
C₂F₄	Tetrafluoroethylene	1	A_g	1930	1872	0.970	73	327
		2	A_g	802	778	0.970	73	328
		3	A_g	403	394	0.978	73	329
		4	A_u	205	190	0.928	73	330
		5	B_1u	1214	1186	0.977	73	331
		6	B_1u	562	558	0.992	73	332
		7	B_2g	546	508	0.931	73	333
		8	B_2u	1378	1337	0.971	73	334
		9	B_2u	212	218	1.029	73	335
		10	B_3g	1382	1340	0.970	73	336
		11	B_3g	560	551	0.984	73	337
		12	B_3u	430	406	0.944	73	338
CH₃CCH	propyne	1	A₁	3502	3334	0.952	74	339
		2	A₁	3084	2918	0.946	74	340
		3	A₁	2151	2124	0.987	74	341
		4	A₁	1419	1382	0.974	74	342
		5	A₁	950	931	0.980	74	343
		6	E	3169	3008	0.949	74	344
		7	E	1499	1452	0.968	74	345
		8	E	1064	1053	0.990	74	346
		9	E	625	633	1.012	74	347
		10	E	327	328	1.004	74	348
CH₂CCH₂	allene	1	A₁	3180	3015	0.948	75	349
		2	A₁	1489	1443	0.969	75	350
		3	A₁	1096	1073	0.979	75	351
		4	B₁	896	865	0.965	75	352
		5	B₂	3179	3007	0.946	75	353
		6	B₂	2040	1957	0.959	75	354
		7	B₂	1438	1398	0.972	75	355
		8	E	3269	3086	0.944	75	356
		9	E	1017	999	0.982	75	357
		10	E	863	841	0.975	75	358
		11	E	362	355	0.982	75	359
C₃H₄	cyclopropene	1	A₁	3345	3158	0.944	76	360
		2	A₁	3112	2909	0.935	76	361
		3	A₁	1688	1653	0.979	76	362
		4	A₁	1534	1483	0.967	76	363
		5	A₁	1170	1110	0.949	76	364
		6	A₁	935	905	0.968	76	365
		7	A₂	1029	996	0.968	76	366
		8	A₂	844	820	0.971	76	367
		9	B₁	3192	2995	0.938	76	368
		10	B₁	1121	1088	0.970	76	369
		11	B₁	588	569	0.968	76	370
		12	B₂	3298	3124	0.947	76	371
		13	B₂	1075	1043	0.970	76	372
		14	B₂	1040	1011	0.972	76	373
		15	B₂	804	769	0.957	76	374
CH₃NH₂	methyl amine	1	A'	3539	3361	0.950	77	375
		2	A'	3131	2961	0.946	77	376
		3	A'	3041	2820	0.927	77	377
		4	A'	1666	1623	0.974	77	378
		5	A'	1521	1473	0.969	77	379
		6	A'	1466	1430	0.975	77	380
		7	A'	1191	1130	0.949	77	381
		8	A'	1083	1044	0.964	77	382
		9	A'	868	780	0.898	77	383
		10	A"	3632	3427	0.944	77	384
		11	A"	3170	2985	0.942	77	385
		12	A"	1541	1485	0.964	77	386
		13	A"	1360	1335	0.982	77	387
		14	A"	983			77	388
		15	A"	311	268	0.861	77	389
C₃H₃N	acrylonitrile	1	A'	3304	3125	0.946	78	390
		2	A'	3234	3078	0.952	78	391
		3	A'	3199	3042	0.951	78	392
		4	A'	2188	2239	1.023	78	393
		5	A'	1670	1615	0.967	78	394
		6	A'	1455	1416	0.973	78	395
		7	A'	1321	1282	0.971	78	396
		8	A'	1110	1096	0.988	78	397
		9	A'	884	869	0.983	78	398
		10	A'	561	570	1.017	78	399
		11	A'	227	242	1.068	78	400
		12	A"	1017	972	0.956	78	401
		13	A"	980	954	0.974	78	402
		14	A"	703	683	0.972	78	403
		15	A"	335	362	1.082	78	404
C₃H₂N₂	Malononitrile	1	A₁	3104	2935	0.946	79	405
		2	A₁	2207	2275	1.031	79	406
		3	A₁	1463	1395	0.954	79	407
		4	A₁	905	890	0.984	79	408
		5	A₁	574	582	1.014	79	409
		6	A₁	141	167	1.186	79	410
		7	A₂	1258	1220	0.970	79	411
		8	A₂	349	367	1.053	79	412
		9	B₁	3155	2968	0.941	79	413
		10	B₁	938	933	0.994	79	414
		11	B₁	323	337	1.044	79	415
		12	B₂	2213	2275	1.028	79	416
		13	B₂	1345	1318	0.980	79	417
		14	B₂	996	982	0.986	79	418
		15	B₂	353	366	1.036	79	419
CH₃CHO	Acetaldehyde	1	A'	3205	3014	0.940	80	420
		2	A'	3076	2923	0.950	80	421
		3	A'	2954	2716	0.919	80	422
		4	A'	1782	1743	0.978	80	423
		5	A'	1477	1433	0.970	80	424
		6	A'	1437	1395	0.971	80	425
		7	A'	1385	1352	0.976	80	426
		8	A'	1142	1114	0.975	80	427
		9	A'	905	867	0.958	80	428
		10	A'	507	509	1.005	80	429
		11	A"	3157	2964	0.939	80	430
		12	A"	1490	1431	0.961	80	431
		13	A"	1139	1102	0.967	80	432
		14	A"	781	764	0.978	80	433
		15	A"	159	150	0.942	80	434
C₂H₄O	Ethylene oxide	1	A₁	3157	3006	0.952	81	435
		2	A₁	1556	1467	0.943	81	436
		3	A₁	1314	1267	0.964	81	437
		4	A₁	1156	1146	0.991	81	438
		5	A₁	909	857	0.943	81	439
		6	A₂	3246	3063	0.944	81	440
		7	A₂	1184	1050	0.887	81	441
		8	A₂	1058	1020	0.964	81	442
		9	B₁	3260	3065	0.940	81	443
		10	B₁	1179	1146	0.972	81	444
		11	B₁	825	797	0.966	81	445
		12	B₂	3150	3006	0.954	81	446
		13	B₂	1522	1459	0.959	81	447
		14	B₂	1159	1159	1.000	81	448
		15	B₂	858	824	0.960	81	449
CH₃ONO	Methyl nitrite	1	A'	3228	3037	0.941	82	450
		2	A'	3088	2950	0.955	82	451
		3	A'	1585	1613	1.018	82	452
		4	A'	1513	1454	0.961	82	453
		5	A'	1453	1408	0.969	82	454
		6	A'	1196	1239	1.036	82	455
		7	A'	1043	991	0.950	82	456
		8	A'	871	838	0.962	82	457
		9	A'	683	627	0.918	82	458
		10	A'	365	346	0.947	82	459
		11	A"	3176	2991	0.942	82	460
		12	A"	1498	1438	0.960	82	461
		13	A"	1175	1143	0.972	82	462
		14	A"	372			82	463
		15	A"	221	186	0.843	82	464
CH₃COF	Acetyl fluoride	1	A'	3232	3043	0.941	83	465
		2	A'	3107	2955	0.951	83	466
		3	A'	1901	1870	0.984	83	467
		4	A'	1486	1440	0.969	83	468
		5	A'	1411	1378	0.976	83	469
		6	A'	1222	1188	0.972	83	470
		7	A'	1019	1000	0.982	83	471
		8	A'	852	826	0.969	83	472
		9	A'	605	598	0.989	83	473
		10	A'	417	420	1.007	83	474
		11	A"	3191	3004	0.941	83	475
		12	A"	1496	1437	0.961	83	476
		13	A"	1075	1054	0.980	83	477
		14	A"	576	567	0.984	83	478
		15	A"	134	123	0.916	83	479
C₂H₆	Ethane	1	A_1g	3080	2954	0.959	84	480
		2	A_1g	1431	1388	0.970	84	481
		3	A_1g	1029	995	0.967	84	482
		4	A_1u	318	289	0.910	84	483
		5	A_2u	3082	2896	0.940	84	484
		6	A_2u	1411	1379	0.977	84	485
		7	E_g	3154	2969	0.941	84	486
		8	E_g	1523	1468	0.964	84	487
		9	E_g	1230	1190	0.968	84	488
		10	E_u	3176	2985	0.940	84	489
		11	E_u	1523	1469	0.965	84	490
		12	E_u	827	822	0.993	84	491
C₂H₅N	Aziridine	1	A'	3547	3338	0.941	85	492
		2	A'	3276	3079	0.940	85	493
		3	A'	3176	3015	0.949	85	494
		4	A'	1539	1482	0.963	85	495
		5	A'	1312	1237	0.943	85	496
		6	A'	1252	1211	0.967	85	497
		7	A'	1120	1090	0.973	85	498
		8	A'	1021	998	0.978	85	499
		9	A'	891	856	0.961	85	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4526

4161

0.919

LiH

Lithium Hydride

1424

1360

0.955

NaH

sodium hydride

1164

1133

0.973

Methylidyne

2941

2733

0.929

Cyano radical

2895

2042

0.705

N₂

Nitrogen diatomic

Σ_g

2196

2330

1.061

Hydroxyl radical

3820

3570

0.934

BeO

beryllium oxide

1406

1435

1.020

Carbon monoxide

2122

2143

1.010

MgO

magnesium oxide

1034

775

0.750

carbon monosulfide

1301

1272

0.978

Hydrogen fluoride

4176

3961

0.949

LiF

lithium fluoride

902

896

0.993

Fluoromethylidyne

1343

1286

0.958

F₂

Fluorine diatomic

Σ_g

1017

894

0.879

NaF

sodium fluoride

545

529

0.971

HCl

Hydrogen chloride

3060

2886

0.943

Cl₂

Chlorine diatomic

Σ_g

580

554

0.957

BeH₂

beryllium dihydride

Σ_u

2274

2159

0.950

Π_u

718

698

0.972

MgH₂

magnesium dihydride

Σ_u

1666

1572

0.944

Π_u

448

440

0.982

HCN

Hydrogen cyanide

3476

3312

0.953

2027

2089

1.030

719

712

0.990

HNC

hydrogen isocyanide

3835

3653

0.952

2026

2029

1.002

505

477

0.945

H₂O

Water

A₁

3856

3657

0.948

A₁

1652

1595

0.966

B₂

3977

3756

0.944

LiOH

lithium hydroxide

4024

3688

0.916

956

871

0.911

326

257

0.786

HCO

Formyl radical

2756

2434

0.883

1930

1868

0.968

1121

1081

0.964

HO₂

Hydroperoxy radical

3696

3436

0.930

1457

1392

0.955

1233

1098

0.890

CO₂

Carbon dioxide

Σ_g

1332

1333

1.001

Σ_u

2426

2349

0.968

Π_u

656

667

1.017

NaOH

sodium hydroxide

3979

3637

0.914

569

540

0.948

223

300

1.343

H₂S

Hydrogen sulfide

A₁

2784

2615

0.939

A₁

1216

1183

0.972

B₂

2802

2626

0.937

OCS

Carbonyl sulfide

2101

2062

0.981

892

859

0.963

525

520

0.990

SO₂

Sulfur dioxide

A₁

1135

1151

1.015

A₁

507

518

1.021

B₂

1365

1362

0.998

CS₂

Carbon disulfide

Σ_g

678

658

0.970

Σ_u

1627

1535

0.943

Π_u

406

397

0.979

CF₂

Difluoromethylene

A₁

1271

1225

0.964

A₁

681

667

0.980

B₂

1166

1114

0.956

FNO

Nitrosyl fluoride

1870

1844

0.986

770

766

0.995

505

520

1.029

NF₂

Difluoroamino radical

A₁

1143

1075

0.940

A₁

595

573

0.963

B₂

1002

942

0.941

F₂O

Difluorine monoxide

A₁

985

928

0.942

A₁

486

461

0.949

B₂

916

831

0.907

ClCN

chlorocyanogen

2137

2216

1.037

757

744

0.982

387

378

0.978

C₂H₂

Acetylene

Σ_g

3540

3374

0.953

Σ_g

1975

1974

1.000

Σ_u

3445

3289

0.955

Π_g

590

612

1.037

Π_u

754

730

0.968

NH₃

Ammonia

A₁

3512

3337

0.950

A₁

1088

950

0.873

3655

3444

0.942

1687

1627

0.965

C₂N₂

Cyanogen

Σ_g

2249

2330

1.036

Σ_g

860

846

0.984

Σ_u

2054

2158

1.051

Π_g

508

503

0.990

Π_u

238

234

0.981

H₂CO

Formaldehyde

A₁

2971

2782

0.937

A₁

1772

1746

0.985

A₁

1553

1500

0.966

B₁

1209

1167

0.965

B₂

3044

2843

0.934

B₂

1280

1249

0.976

H₂O₂

Hydrogen peroxide

3820

3599

0.942

1437

1402

0.975

944

877

0.929

372

371

0.997

3819

3608

0.945

1328

1266

0.953

HNCO

Isocyanic acid

3720

3538

0.951

100

2342

2269

0.969

101

1304

1327

1.018

102

793

777

0.979

103

565

577

1.022

104

628

656

1.045

105

HNO₂

Nitrous acid

3791

3591

0.947

106

1672

1700

1.016

107

1299

1263

0.973

108

837

790

0.944

109

621

596

0.958

110

594

543

0.914

111

H₂CS

Thioformaldehyde

A₁

3109

2971

0.956

112

A₁

1506

1456

0.967

113

A₁

1103

1059

0.961

114

B₁

1027

990

0.964

115

B₂

3203

3025

0.944

116

B₂

1015

991

0.976

117

CF₂O

Carbonic difluoride

A₁

1973

1928

0.977

118

A₁

980

965

0.985

119

A₁

591

584

0.989

120

B₁

790

774

0.980

121

B₂

1275

1249

0.980

122

B₂

624

626

1.003

123

BF₃

Borane, trifluoro-

A₁'

895

888

0.992

124

A₂"

698

691

0.990

125

1484

1449

0.977

126

481

480

0.997

127

CF₃

Trifluoromethyl radical

A₁

1122

1089

0.970

128

A₁

717

701

0.978

129

1298

1260

0.971

130

517

509

0.984

131

NF₃

Nitrogen trifluoride

A₁

1072

1032

0.962

132

A₁

674

647

0.960

133

950

907

0.955

134

510

492

0.965

135

CH₄

Methane

A₁

3076

2917

0.948

136

1586

1534

0.967

137

T₂

3211

3019

0.940

138

T₂

1350

1306

0.967

139

CH₂NH

Methanimine

3481

3263

0.937

140

3195

3024

0.947

141

3089

2914

0.943

142

1680

1638

0.975

143

1495

1452

0.971

144

1378

1344

0.976

145

1075

1058

0.984

146

1177

1127

0.957

147

1101

1061

0.963

148

CH₂CO

Ketene

A₁

3235

3070

0.949

149

A₁

2218

2152

0.970

150

A₁

1417

1388

0.979

151

A₁

1157

1118

0.966

152

B₁

587

588

1.002

153

B₁

514

528

1.028

154

B₂

3344

3166

0.947

155

B₂

989

977

0.987

156

B₂

434

433

0.998

157

HCOOH

Formic acid

3763

3570

0.949

158

3125

2943

0.942

159

1818

1770

0.974

160

1420

1387

0.977

161

1318

1229

0.932

162

1138

1105

0.971

163

629

625

0.993

164

1069

1033

0.966

165

687

638

0.929

166

HNO₃

Nitric acid

3751

3550

0.947

167

1872

1708

0.912

168

1351

1331

0.985

169

1335

1325

0.993

170

911

879

0.965

171

673

647

0.962

172

594

579

0.975

173

783

762

0.974

174

497

456

0.918

175

C₃O₂

Carbon suboxide

Σ_g

2235

2196

0.983

176

Σ_g

770

786

1.021

177

Σ_u

2455

2258

0.920

178

Σ_u

1608

1573

0.978

179

Π_g

579

573

0.990

180

Π_u

542

550

1.015

181

Π_u

0.969

182

CH₃F

Methyl fluoride

A₁

3087

2930

0.949

183

A₁

1513

1464

0.968

184

A₁

1100

1049

0.954

185

3187

3006

0.943

186

1524

1467

0.962

187

1218

1182

0.971

188

CH₂F₂

Methane, difluoro-

A₁

3120

2948

0.945

189

A₁

1571

1508

0.960

190

A₁

1145

1111

0.970

191

A₁

538

529

0.983

192

A₂

1303

1262

0.968

193

B₁

3202

3014

0.941

194

B₁

1211

1178

0.973

195

B₂

1494

1435

0.961

196

B₂

1140

1090

0.956

197

CHF₃

Methane, trifluoro-

A₁

3204

3036

0.948

198

A₁

1165

1117

0.959

199

A₁

712

700

0.984

200

1431

1372

0.959

201

1198

1152

0.962

202

515

507

0.984

203

FNO₃

Fluorine nitrate

1972

1759

0.892

204

1329

1301

0.979

205

993

928

0.934

206

791

804

1.017

207

632

633

1.001

208

423

455

1.075

209

296

303

1.023

210

716

709

0.990

211

158

152

0.962

212

CF₄

Carbon tetrafluoride

A₁

925

909

0.982

213

440

435

0.988

214

T₂

1312

1283

0.978

215

T₂

640

631

0.986

216

CH₃Cl

Methyl chloride

A₁

3114

2966

0.953

217

A₁

1397

1355

0.970

218

A₁

771

732

0.949

219

3224

3042

0.943

220

1505

1455

0.967

221

1044

1015

0.972

222

C₂H₄

Ethylene

A_g

3197

3026

0.947

223

A_g

1684

1623

0.964

224

A_g

1384

1342

0.970

225

A_u

1076

1023

0.951

226

B_1u

3179

2989

0.940

227

B_1u

1485

1444

0.972

228

B_2g

960

940

0.979

229

B_2u

3294

3105

0.942

230

B_2u

828

826

0.998

231

B_3g

3268

3086

0.944

232

B_3g

1247

1217

0.976

233

B_3u

983

949

0.966

234

C₃H₃

Propargyl radical

A₁

3547

3322

0.937

235

B₁

746

687

0.922

236

B₁

623

490

0.787

237

C₄H₂

Diacetylene

Π_g

620

627

1.012

238

Π_g

486

482

0.991

239

Π_u

629

630

1.002

240

Π_u

230

231

1.005

241

N₂H₄

Hydrazine

3625

3398

0.937

242

3516

3329

0.947

243

1693

1642

0.970

244

1350

1275

0.945

245

1142

1076

0.942

246

852

780

0.916

247

421

377

0.896

248

3629

3350

0.923

249

3510

3314

0.944

250

1680

1628

0.969

251

1315

1275

0.970

252

1033

966

0.935

253

CH₃CN

Acetonitrile

A₁

3100

2954

0.953

254

A₁

2217

2267

1.022

255

A₁

1418

1385

0.977

256

A₁

935

920

0.984

257

3194

3009

0.942

258

1496

1448

0.968

259

1066

1041

0.977

260

361

362

1.002

261

C₄N₂

2-Butynedinitrile

Σ_g

2245

2290

1.020

262

Σ_g

2037

2119

1.040

263

Σ_g

601

692

1.151

264

Σ_u

2160

2241

1.037

265

Σ_u

1159

1154

0.996

266

Π_g

513

504

0.983

267

Π_g

272

263

0.967

268

Π_u

483

472

0.977

269

Π_u

111

107

0.965

270

CH₃OH

Methyl alcohol

3882

3681

0.948

271

3181

3000

0.943

272

3051

2844

0.932

273

1537

1477

0.961

274

1497

1455

0.972

275

1387

1345

0.969

276

1104

1060

0.960

277

1070

1033

0.966

278

3119

2960

0.949

279

1522

1477

0.971

280

1188

1165

0.980

281

309

200

0.646

282

C₂H₂O₂

Ethanedial

A_g

3020

2843

0.941

283

A_g

1753

1745

0.995

284

A_g

1390

1338

0.963

285

A_g

1107

1065

0.962

286

A_g

562

551

0.980

287

A_u

834

801

0.960

288

A_u

136

127

0.932

289

B_g

1081

1048

0.970

290

B_u

3016

2835

0.940

291

B_u

1739

1732

0.996

292

B_u

1347

1312

0.974

293

B_u

331

339

1.024

294

CH₂CHF

Ethene, fluoro-

3328

3115

0.936

295

3252

3080

0.947

296

3217

3052

0.949

297

1715

1654

0.964

298

1429

1380

0.966

299

1346

1306

0.971

300

1192

1156

0.970

301

949

929

0.979

302

485

483

0.997

303

979

940

0.961

304

879

863

0.982

305

742

711

0.959

306

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3250

3070

0.944

307

A₁

1788

1728

0.967

308

A₁

1425

1360

0.954

309

A₁

950

926

0.974

310

A₁

559

550

0.983

311

A₂

731

714

0.976

312

B₁

814

803

0.986

313

B₁

648

611

0.943

314

B₂

3364

3154

0.938

315

B₂

1350

1302

0.964

316

B₂

972

955

0.983

317

B₂

441

438

0.993

318

CF₃CN

Acetonitrile, trifluoro-

A₁

2197

2275

1.036

319

A₁

1263

1227

0.971

320

A₁

823

802

0.974

321

A₁

530

522

0.986

322

1242

1214

0.977

323

632

618

0.978

324

469

463

0.986

325

189

196

1.037

326

C₂F₄

Tetrafluoroethylene

A_g

1930

1872

0.970

327

A_g

802

778

0.970

328

A_g

403

394

0.978

329

A_u

205

190

0.928

330

B_1u

1214

1186

0.977

331

B_1u

562

558

0.992

332

B_2g

546

508

0.931

333

B_2u

1378

1337

0.971

334

B_2u

212

218

1.029

335

B_3g

1382

1340

0.970

336

B_3g

560

551

0.984

337

B_3u

430

406

0.944

338

CH₃CCH

propyne

A₁

3502

3334

0.952

339

A₁

3084

2918

0.946

340

A₁

2151

2124

0.987

341

A₁

1419

1382

0.974

342

A₁

950

931

0.980

343

3169

3008

0.949

344

1499

1452

0.968

345

1064

1053

0.990

346

625

633

1.012

347

327

328

1.004

348

CH₂CCH₂

allene

A₁

3180

3015

0.948

349

A₁

1489

1443

0.969

350

A₁

1096

1073

0.979

351

B₁

896

865

0.965

352

B₂

3179

3007

0.946

353

B₂

2040

1957

0.959

354

B₂

1438

1398

0.972

355

3269

3086

0.944

356

1017

999

0.982

357

863

841

0.975

358

362

355

0.982

359

C₃H₄

cyclopropene

A₁

3345

3158

0.944

360

A₁

3112

2909

0.935

361

A₁

1688

1653

0.979

362

A₁

1534

1483

0.967

363

A₁

1170

1110

0.949

364

A₁

935

905

0.968

365

A₂

1029

996

0.968

366

A₂

844

820

0.971

367

B₁

3192

2995

0.938

368

B₁

1121

1088

0.970

369

B₁

588

569

0.968

370

B₂

3298

3124

0.947

371

B₂

1075

1043

0.970

372

B₂

1040

1011

0.972

373

B₂

804

769

0.957

374

CH₃NH₂

methyl amine

3539

3361

0.950

375

3131

2961

0.946

376

3041

2820

0.927

377

1666

1623

0.974

378

1521

1473

0.969

379

1466

1430

0.975

380

1191

1130

0.949

381

1083

1044

0.964

382

868

780

0.898

383

3632

3427

0.944

384

3170

2985

0.942

385

1541

1485

0.964

386

1360

1335

0.982

387

983

388

311

268

0.861

389

C₃H₃N

acrylonitrile

3304

3125

0.946

390

3234

3078

0.952

391

3199

3042

0.951

392

2188

2239

1.023

393

1670

1615

0.967

394

1455

1416

0.973

395

1321

1282

0.971

396

1110

1096

0.988

397

884

869

0.983

398

561

570

1.017

399

227

242

1.068

400

1017

972

0.956

401

980

954

0.974

402

703

683

0.972

403

335

362

1.082

404

C₃H₂N₂

Malononitrile

A₁

3104

2935

0.946

405

A₁

2207

2275

1.031

406

A₁

1463

1395

0.954

407

A₁

905

890

0.984

408

A₁

574

582

1.014

409

A₁

141

167

1.186

410

A₂

1258

1220

0.970

411

A₂

349

367

1.053

412

B₁

3155

2968

0.941

413

B₁

938

933

0.994

414

B₁

323

337

1.044

415

B₂

2213

2275

1.028

416

B₂

1345

1318

0.980

417

B₂

996

982

0.986

418

B₂

353

366

1.036

419

CH₃CHO

Acetaldehyde

3205

3014

0.940

420

3076

2923

0.950

421

2954

2716

0.919

422

1782

1743

0.978

423

1477

1433

0.970

424

1437

1395

0.971

425

1385

1352

0.976

426

1142

1114

0.975

427

905

867

0.958

428

507

509

1.005

429

3157

2964

0.939

430

1490

1431

0.961

431

1139

1102

0.967

432

781

764

0.978

433

159

150

0.942

434

C₂H₄O

Ethylene oxide

A₁

3157

3006

0.952

435

A₁

1556

1467

0.943

436

A₁

1314

1267

0.964

437

A₁

1156

1146

0.991

438

A₁

909

857

0.943

439

A₂

3246

3063

0.944

440

A₂

1184

1050

0.887

441

A₂

1058

1020

0.964

442

B₁

3260

3065

0.940

443

B₁

1179

1146

0.972

444

B₁

825

797

0.966

445

B₂

3150

3006

0.954

446

B₂

1522

1459

0.959

447

B₂

1159

1.000

448

B₂

858

824

0.960

449

CH₃ONO

Methyl nitrite

3228

3037

0.941

450

3088

2950

0.955

451

1585

1613

1.018

452

1513

1454

0.961

453

1453

1408

0.969

454

1196

1239

1.036

455

1043

991

0.950

456

871

838

0.962

457

683

627

0.918

458

365

346

0.947

459

3176

2991

0.942

460

1498

1438

0.960

461

1175

1143

0.972

462

372

463

221

186

0.843

464

CH₃COF

Acetyl fluoride

3232

3043

0.941

465

3107

2955

0.951

466

1901

1870

0.984

467

1486

1440

0.969

468

1411

1378

0.976

469

1222

1188

0.972

470

1019

1000

0.982

471

852

826

0.969

472

605

598

0.989

473

417

420

1.007

474

3191

3004

0.941

475

1496

1437

0.961

476

1075

1054

0.980

477

576

567

0.984

478

134

123

0.916

479

C₂H₆

Ethane

A_1g

3080

2954

0.959

480

A_1g

1431

1388

0.970

481

A_1g

1029

995

0.967

482

A_1u

318

289

0.910

483

A_2u

3082

2896

0.940

484

A_2u

1411

1379

0.977

485

E_g

3154

2969

0.941

486

E_g

1523

1468

0.964

487

E_g

1230

1190

0.968

488

E_u

3176

2985

0.940

489

E_u

1523

1469

0.965

490

E_u

827

822

0.993

491

C₂H₅N

Aziridine

3547

3338

0.941

492

3276

3079

0.940

493

3176

3015

0.949

494

1539

1482

0.963

495

1312

1237

0.943

496

1252

1211

0.967

497

1120

1090

0.973

498

1021

998

0.978

499

891

856

0.961

500

786

773

0.984

501

3264

3079

0.943

502

3169

3015

0.951

503

1510

1463

0.969

504

1267

1268

1.001

505

1166

1131

0.970

506

1115

1095

0.982

507

920

904

0.982

508

868

817

0.941

509

CH₃COOH

Acetic acid

3774

3583

0.949

510

3229

3051

0.945

511

3103

2944

0.949

512

1833

1788

0.976

513

1489

1430

0.960

514

1423

1382

0.971

515

1350

1264

0.936

516

1211

1182

0.976

517

1006

989

0.983

518

878

847

0.965

519

585

657

1.123

520

423

521

3187

2996

0.940

522

1497

1430

0.955

523

1074

1048

0.976

524

670

642

0.958

525

553

534

0.966

526

1.207

527

CH₃OCHO

methyl formate

3229

3045

0.943

528

3112

2969

0.954

529

3101

2943

0.949

530

1792

1754

0.979

531

1521

1454

0.956

532

1480

1445

0.977

533

1409

1371

0.973

534

1252

1207

0.964

535

1198

1166

0.973

536

964

925

0.959

537

777

767

0.987

538

310

318

1.026

539

3194

3012

0.943

540

1508

1443

0.957

541

1192

1168

0.979

542

1054

1032

0.979

543

347

332

0.957

544

148

130

0.879

545

CH₃NO₃

Methyl nitrate

3218

3008

0.935

546

3098

2941

0.949

547

1842

1678

0.911

548

1522

1468

0.964

549

1474

1430

0.970

550

1306

1287

0.985

551

1204

1176

0.976

552

1070

1017

0.950

553

867

854

0.985

554

685

657

0.959

555

591

578

0.977

556

355

340

0.959

557

3198

3008

0.941

558

1497

1455

0.972

559

1187

1136

0.957

560

780

758

0.971

561

223

562

146

563

CH₃CHF₂

Ethane, 1,1-difluoro-

3206

3015

0.940

564

3135

2975

0.949

565

3103

2964

0.955

566

1503

1457

0.970

567

1457

1413

0.970

568

1401

1357

0.968

569

1179

1171

0.994

570

1170

1140

0.974

571

888

868

0.977

572

576

569

0.989

573

472

468

0.991

574

3204

575

1504

576

1413

1362

0.964

577

1176

1135

0.965

578

970

942

0.971

579

385

580

242

581

CH₃CF₃

Ethane, 1,1,1-trifluoro-

A₁

3118

2974

0.954

582

A₁

1449

1412

0.974

583

A₁

1314

1278

0.973

584

A₁

850

828

0.974

585

A₁

612

606

0.990

586

A₂

238

225

0.944

587

3223

3042

0.944

588

1503

1450

0.965

589

1262

1230

0.975

590

991

964

0.973

591

548

540

0.985

592

368

365

0.992

593

C₂F₆

hexafluoroethane

A_1g

1469

1420

0.967

594

A_1g

821

809

0.985

595

A_1g

356

349

0.981

596

A_1u

0.943

597

A_2u

1142

1117

0.978

598

A_2u

724

714

0.987

599

E_g

1266

1237

0.977

600

E_g

628

620

0.987

601

E_g

385

380

0.988

602

E_u

1285

1251

0.973

603

E_u

529

523

0.988

604

E_u

218

216

0.992

605

C₃H₆

Cyclopropane

A₁'

3197

3038

0.950

606

A₁'

1534

1479

0.964

607

A₁'

1234

1188

0.962

608

A₁"

1169

1126

0.963

609

A₂'

1087

1070

0.984

610

A₂"

3298

3103

0.941

611

A₂"

868

854

0.984

612

3188

3025

0.949

613

1485

1438

0.968

614

1056

1029

0.974

615

910

866

0.952

616

3280

3082

0.940

617

1221

1188

0.973

618

746

739

0.991

619

CH₂CHCH₃

Propene

3277

3090

0.943

620

3192

3013

0.944

621

3178

2991

0.941

622

3165

2954

0.933

623

3069

2871

0.936

624

1707

1650

0.966

625

1510

1470

0.974

626

1462

1420

0.972

627

1410

1378

0.977

628

1328

1297

0.977

629

1197

1171

0.978

630

947

963

1.017

631

943

920

0.976

632

422

428

1.015

633

3143

2954

0.940

634

1496

1443

0.964

635

1074

1045

0.973

636

1035

991

0.958

637

940

912

0.970

638

591

578

0.978

639

205

174

0.847

640

C₃H₄N₂

1H-Pyrazole

3684

3523

0.956

641

3317

3155

0.951

642

3298

3137

0.951

643

3289

3126

0.950

644

1546

1531

0.990

645

1498

1447

0.966

646

1456

1395

0.958

647

1373

1358

0.989

648

1284

1254

0.976

649

1191

1159

0.973

650

1159

1121

0.967

651

1063

1054

0.991

652

1061

1009

0.951

653

931

924

0.993

654

912

908

0.996

655

890

879

0.987

656

833

1.000

657

749

745

0.995

658

701

674

0.961

659

641

623

0.973

660

563

516

0.917

661

C₃H₄N₂

1H-Imidazole

3686

3517

0.954

662

3318

3143

0.947

663

3295

3123

0.948

664

3289

3110

0.945

665

1538

1448

0.942

666

1509

1404

0.930

667

1466

1328

0.906

668

1373

1265

0.921

669

1279

1188

0.929

670

1188

1098

0.924

671

1152

1062

0.922

672

1104

1013

0.917

673

1085

988

0.910

674

936

923

0.987

675

898

1.000

676

865

831

0.961

677

804

758

0.943

678

730

674

0.923

679

686

663

0.966

680

654

621

0.949

681

549

539

0.982

682

C₃H₃N₃

1,3,5-Triazine

A₁'

3226

3042

0.943

683

A₁'

1144

1132

0.990

684

A₁'

1010

992

0.982

685

A₂'

1405

1278

0.909

686

A₂'

1244

1068

0.858

687

A₂"

939

925

0.985

688

A₂"

772

737

0.955

689

3222

3056

0.948

690

1600

1555

0.972

691

1449

1410

0.973

692

1199

1176

0.981

693

683

657

0.962

694

1043

830

0.796

695

358

340

0.950

696

CH₃CH₂OH

Ethanol

3867

3653

0.945

697

3178

2984

0.939

698

3086

2939

0.952

699

3043

2900

0.953

700

1549

1490

0.962

701

1519

1464

0.964

702

1469

1412

0.961

703

1406

1371

0.975

704

1281

1256

0.981

705

1128

1091

0.967

706

1058

1028

0.972

707

918

888

0.967

708

417

1.000

709

3183

2991

0.940

710

3086

2910

0.943

711

1500

1446

0.964

712

1316

1275

0.969

713

1192

1161

0.974

714

826

812

0.983

715

292

251

0.861

716

244

200

0.820

717

CH₃OCH₃

Dimethyl ether

A₁

3182

2996

0.942

718

A₁

3027

2817

0.931

719

A₁

1538

1464

0.952

720

A₁

1502

1452

0.967

721

A₁

1279

1244

0.972

722

A₁

970

928

0.956

723

A₁

419

418

0.998

724

A₂

3091

2952

0.955

725

A₂

1503

1464

0.974

726

A₂

1178

1150

0.976

727

A₂

210

203

0.968

728

B₁

3084

2925

0.949

729

B₁

1513

1464

0.968

730

B₁

1209

1179

0.975

731

B₁

262

242

0.924

732

B₂

3181

2996

0.942

733

B₂

3020

2817

0.933

734

B₂

1520

1464

0.963

735

B₂

1467

1452

0.990

736

B₂

1220

1227

1.006

737

B₂

1138

1102

0.968

738

C₄H₄O

Furan

A₁

3325

3161

0.951

739

A₁

3300

3140

0.951

740

A₁

1510

1491

0.987

741

A₁

1422

1384

0.974

742

A₁

1166

1140

0.978

743

A₁

1114

1066

0.957

744

A₁

1026

995

0.970

745

A₁

878

871

0.992

746

A₂

868

838

0.965

747

A₂

727

728

1.002

748

A₂

613

603

0.983

749

B₁

839

863

1.029

750

B₁

761

745

0.978

751

B₁

632

613

0.970

752

B₂

3318

3154

0.951

753

B₂

3290

3129

0.951

754

B₂

1578

1556

0.986

755

B₂

1292

1267

0.980

756

B₂

1248

1180

0.945

757

B₂

1067

1040

0.975

758

B₂

884

873

0.987

759

CH₂CHCHCH₂

1,3-Butadiene

A_g

3283

3087

0.940

100

760

A_g

3189

3003

0.942

100

761

A_g

3178

2992

0.941

100

762

A_g

1707

1630

0.955

100

763

A_g

1483

1438

0.970

100

764

A_g

1314

1280

0.974

100

765

A_g

1231

1196

0.972

100

766

A_g

908

894

0.985

100

767

A_g

512

1.001

100

768

A_u

1058

1013

0.958

100

769

A_u

932

908

0.974

100

770

A_u

542

522

0.964

100

771

A_u

168

162

0.964

100

772

B_g

996

976

0.979

100

773

B_g

932

912

0.978

100

774

B_g

779

770

0.989

100

775

B_u

3283

3101

0.945

100

776

B_u

3194

3055

0.956

100

777

B_u

3181

2984

0.938

100

778

B_u

1644

1596

0.971

100

779

B_u

1420

1381

0.973

100

780

B_u

1313

1294

0.986

100

781

B_u

998

990

0.992

100

782

B_u

290

301

1.037

100

783

CH₃CCCH₃

2-Butyne

A₁'

3077

2916

0.948

101

784

A₁'

2291

2240

0.978

101

785

A₁'

1422

1380

0.970

101

786

A₁'

726

725

0.999

101

787

A₂"

3078

2938

0.955

101

788

A₂"

1419

1382

0.974

101

789

A₂"

1189

1152

0.969

101

790

3160

2973

0.941

101

791

1501

1456

0.970

101

792

1071

1054

0.984

101

793

199

213

1.072

101

794

3160

2966

0.938

101

795

1500

1448

0.965

101

796

1051

1029

0.979

101

797

353

371

1.052

101

798

CH₂CCHCH₃

1,2-Butadiene

3188

3061

0.960

102

799

3174

3010

0.948

102

800

3172

2965

0.935

102

801

3072

2905

0.945

102

802

2044

1970

0.964

102

803

1518

1453

0.957

102

804

1481

1437

0.970

102

805

1411

1389

0.985

102

806

1364

1330

0.975

102

807

1153

1132

0.982

102

808

1094

1074

0.981

102

809

889

876

0.986

102

810

868

859

0.990

102

811

565

555

0.983

102

812

205

210

1.026

102

813

3259

3061

0.939

102

814

3147

2965

0.942

102

815

1500

1453

0.969

102

816

1065

1110

1.042

102

817

1020

1011

0.991

102

818

901

842

0.935

102

819

538

523

0.973

102

820

334

322

0.963

102

821

C₄H₆

Cyclobutene

A₁

3247

3060

0.942

103

822

A₁

3095

2935

0.948

103

823

A₁

1606

1570

0.978

103

824

A₁

1498

1450

0.968

103

825

A₁

1217

1276

1.048

103

826

A₁

1147

1186

1.034

103

827

A₁

1016

1113

1.095

103

828

A₁

913

886

0.971

103

829

A₂

3144

2955

0.940

103

830

A₂

1179

1276

1.082

103

831

A₂

1032

1081

1.048

103

832

A₂

931

850

0.913

103

833

A₂

299

325

1.087

103

834

B₁

3157

2955

0.936

103

835

B₁

1107

1074

0.970

103

836

B₁

875

846

0.967

103

837

B₁

646

635

0.983

103

838

B₂

3215

3047

0.948

103

839

B₂

3091

2916

0.943

103

840

B₂

1475

1427

0.968

103

841

B₂

1329

1294

0.974

103

842

B₂

1237

1214

0.981

103

843

B₂

920

888

0.966

103

844

B₂

852

740

0.869

103

845

C₄H₆

Methylenecyclopropane

A₁

3177

3010

0.947

104

846

A₁

3167

3002

0.948

104

847

A₁

1840

1743

0.948

104

848

A₁

1496

1437

0.961

104

849

A₁

1455

1410

0.969

104

850

A₁

1073

1036

0.965

104

851

A₁

1034

1002

0.969

104

852

A₁

753

723

0.960

104

853

A₂

3253

3051

0.938

104

854

A₂

1177

1144

0.972

104

855

A₂

966

937

0.970

104

856

A₂

621

616

0.991

104

857

B₁

3265

3071

0.941

104

858

B₁

1102

1072

0.973

104

859

B₁

921

889

0.965

104

860

B₁

758

748

0.987

104

861

B₁

281

360

1.282

104

862

B₂

3271

3086

0.943

104

863

B₂

3164

2999

0.948

104

864

B₂

1459

1353

0.927

104

865

B₂

1150

1174

1.021

104

866

B₂

1069

1125

1.052

104

867

B₂

919

792

0.862

104

868

B₂

352

290

0.825

104

869

CH₃CH₂NH₂

Ethylamine

3517

3345

0.951

105

870

3154

2985

0.946

105

871

3086

2840

0.920

105

872

3063

2860

0.934

105

873

1660

1622

0.977

105

874

1520

1487

0.978

105

875

1503

1465

0.975

105

876

1410

1378

0.977

105

877

1384

1397

1.010

105

878

1166

1016

0.871

105

879

1096

1086

0.991

105

880

911

892

0.979

105

881

878

773

0.881

105

882

400

403

1.008

105

883

3611

3412

0.945

105

884

3158

2924

0.926

105

885

3128

2906

0.929

105

886

1509

1455

0.964

105

887

1401

1238

0.884

105

888

1280

1293

1.010

105

889

1012

1117

1.104

105

890

783

816

1.042

105

891

293

259

0.885

105

892

259

218

0.842

105

893

C₄H₅N

Cyclopropanecarbonitrile

3303

3120

0.945

106

894

3237

3052

0.943

106

895

3198

3044

0.952

106

896

2203

2264

1.028

106

897

1518

1468

0.967

106

898

1394

1344

0.964

106

899

1232

1195

0.970

106

900

1145

1125

0.982

106

901

1069

1049

0.981

106

902

979

941

0.961

106

903

823

808

0.982

106

904

765

736

0.962

106

905

520

527

1.014

106

906

205

222

1.083

106

907

3291

3094

0.940

106

908

3194

3040

0.952

106

909

1482

1442

0.973

106

910

1210

1180

0.975

106

911

1123

1070

0.953

106

912

1088

1.000

106

913

915

880

0.961

106

914

841

821

0.977

106

915

536

543

1.013

106

916

212

222

1.047

106

917

C₄H₄N₂

Pyridazine

A₁

3247

3063

0.943

107

918

A₁

3222

3043

0.945

107

919

A₁

1608

1572

0.977

107

920

A₁

1483

1414

0.954

107

921

A₁

1310

1283

0.979

107

922

A₁

1168

1160

0.993

107

923

A₁

1094

1063

0.972

107

924

A₁

996

964

0.968

107

925

A₁

669

619

0.925

107

926

A₂

1013

936

0.924

107

927

A₂

947

863

0.911

107

928

A₂

767

751

0.979

107

929

A₂

371

421

1.135

107

930

B₁

986

107

931

B₁

769

760

0.989

107

932

B₁

372

370

0.996

107

933

B₂

3235

3075

0.951

107

934

B₂

3216

3043

0.946

107

935

B₂

1607

1565

0.974

107

936

B₂

1430

1444

1.010

107

937

B₂

1304

1239

0.950

107

938

B₂

1086

1052

0.968

107

939

B₂

1064

1009

0.948

107

940

B₂

619

664

1.073

107

941

C₄H₄N₂

1,3-Diazine

A₁

3249

3082

0.949

108

942

A₁

3219

3053

0.948

108

943

A₁

3202

3049

0.952

108

944

A₁

1612

1572

0.975

108

945

A₁

1436

1465

1.020

108

946

A₁

1159

1155

0.996

108

947

A₁

1080

1065

0.986

108

948

A₁

1010

969

0.960

108

949

A₁

686

679

0.990

108

950

A₂

997

960

0.963

108

951

A₂

408

398

0.975

108

952

B₁

1023

1033

1.010

108

953

B₁

987

980

0.993

108

954

B₁

826

804

0.973

108

955

B₁

752

719

0.956

108

956

B₁

356

347

0.975

108

957

B₂

3206

3047

0.950

108

958

B₂

1619

1569

0.969

108

959

B₂

1493

1411

0.945

108

960

B₂

1395

1356

0.972

108

961

B₂

1334

1224

0.917

108

962

B₂

1241

1158

0.933

108

963

B₂

1094

1071

0.979

108

964

B₂

623

621

0.997

108

965

C₄H₄N₂

Pyrazine

A_g

3223

3055

0.948

109

966

A_g

1617

1580

0.977

109

967

A_g

1255

1233

0.982

109

968

A_g

1031

1016

0.986

109

969

A_g

598

602

1.006

109

970

A_u

1002

960

0.958

109

971

A_u

350

1.000

109

972

B_1g

952

927

0.974

109

973

B_1u

3203

3012

0.940

109

974

B_1u

1507

1483

0.984

109

975

B_1u

1162

1130

0.972

109

976

B_1u

1035

1018

0.983

109

977

B_2g

993

983

0.990

109

978

B_2g

776

756

0.974

109

979

B_2u

3219

3069

0.954

109

980

B_2u

1449

1411

0.974

109

981

B_2u

1361

1149

0.844

109

982

B_2u

1089

1063

0.976

109

983

B_3g

3202

3040

0.949

109

984

B_3g

1565

1525

0.974

109

985

B_3g

1370

1346

0.982

109

986

B_3g

709

704

0.993

109

987

B_3u

811

785

0.968

109

988

B_3u

425

418

0.984

109

989

CH₃CH₂CHO

Propanal

3184

2981

0.936

110

990

3093

2904

0.939

110

991

3066

2895

0.944

110

992

2950

2809

0.952

110

993

1776

1743

0.982

110

994

1517

1460

0.963

110

995

1463

1416

0.968

110

996

1432

1390

0.971

110

997

1415

1376

0.972

110

998

1374

1335

0.972

110

999

1128

1093

0.969

110

1000

1013

993

0.981

110

1001

879

848

0.965

110

1002

674

668

0.992

110

1003

259

271

1.047

110

1004

3183

2992

0.940

110

1005

3106

2942

0.947

110

1006

1511

1451

0.960

110

1007

1291

1250

0.968

110

1008

1152

1118

0.971

110

1009

906

892

0.984

110

1010

675

660

0.977

110

1011

237

220

0.927

110

1012

140

135

0.964

110

1013

C₃H₈

Propane

A₁

3162

2977

0.942

111

1014

A₁

3079

2962

0.962

111

1015

A₁

3069

2887

0.941

111

1016

A₁

1528

1476

0.966

111

1017

A₁

1505

1462

0.972

111

1018

A₁

1423

1392

0.978

111

1019

A₁

1188

1158

0.975

111

1020

A₁

898

869

0.967

111

1021

A₁

366

369

1.009

111

1022

A₂

3150

2967

0.942

111

1023

A₂

1506

1451

0.963

111

1024

A₂

1327

1278

0.963

111

1025

A₂

913

940

1.030

111

1026

A₂

221

216

0.976

111

1027

B₁

3159

2973

0.941

111

1028

B₁

3117

2968

0.952

111

1029

B₁

1525

1472

0.966

111

1030

B₁

1221

1192

0.976

111

1031

B₁

755

748

0.990

111

1032

B₁

281

268

0.954

111

1033

B₂

3160

2968

0.939

111

1034

B₂

3068

2887

0.941

111

1035

B₂

1513

1464

0.968

111

1036

B₂

1409

1378

0.978

111

1037

B₂

1369

1338

0.977

111

1038

B₂

1089

1054

0.968

111

1039

B₂

935

922

0.986

111

1040

CHOCHCHCH₃

2-Butenal

3218

3058

0.950

112

1041

3182

2995

0.941

112

1042

3165

2963

0.936

112

1043

3071

2938

0.957

112

1044

2939

2805

0.954

112

1045

1752

1720

0.982

112

1046

1703

1649

0.968

112

1047

1500

1455

0.970

112

1048

1425

1391

0.976

112

1049

1414

1375

0.972

112

1050

1328

1304

0.982

112

1051

1276

1253

0.982

112

1052

1177

1147

0.974

112

1053

1113

1074

0.965

112

1054

948

973

1.027

112

1055

541

539

0.995

112

1056

459

464

1.011

112

1057

205

230

1.123

112

1058

3144

2980

0.948

112

1059

1495

1455

0.974

112

1060

1073

1042

0.972

112

1061

1033

973

0.942

112

1062

1009

928

0.919

112

1063

792

780

0.985

112

1064

297

295

0.993

112

1065

201

173

0.861

112

1066

126

122

0.968

112

1067

CH₃COOCH₃

methyl acetate

3225

3035

0.941

113

1068

3222

3031

0.941

113

1069

3102

2966

0.956

113

1070

3097

2964

0.957

113

1071

1809

1771

0.979

113

1072

1521

1460

0.960

113

1073

1490

1440

0.967

113

1074

1484

1430

0.964

113

1075

1405

1375

0.979

113

1076

1291

1248

0.967

113

1077

1219

1159

0.951

113

1078

1096

1060

0.967

113

1079

999

980

0.981

113

1080

869

844

0.971

113

1081

651

639

0.982

113

1082

426

429

1.007

113

1083

292

303

1.039

113

1084

3188

3005

0.942

113

1085

3186

2994

0.940

113

1086

1506

1460

0.969

113

1087

1496

1430

0.956

113

1088

1192

1187

0.996

113

1089

1073

1036

0.966

113

1090

611

607

0.993

113

1091

183

187

1.024

113

1092

155

136

0.876

113

1093

110

2.488

113

1094

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3179

2989

0.940

114

1095

A₁

3171

2941

0.928

114

1096

A₁

3062

2911

0.951

114

1097

A₁

1721

1661

0.965

114

1098

A₁

1514

1470

0.971

114

1099

A₁

1453

1416

0.974

114

1100

A₁

1411

1366

0.968

114

1101

A₁

1085

1064

0.980

114

1102

A₁

831

801

0.964

114

1103

A₁

372

383

1.031

114

1104

A₂

3131

2970

0.949

114

1105

A₂

1485

1459

0.982

114

1106

A₂

1027

1076

1.048

114

1107

A₂

713

114

1108

A₂

165

193

1.170

114

1109

B₁

3132

2945

0.940

114

1110

B₁

1503

1444

0.961

114

1111

B₁

1107

1079

0.975

114

1112

B₁

918

890

0.970

114

1113

B₁

430

429

0.997

114

1114

B₁

212

196

0.926

114

1115

B₂

3273

3086

0.943

114

1116

B₂

3170

2980

0.940

114

1117

B₂

3060

2893

0.946

114

1118

B₂

1498

1458

0.973

114

1119

B₂

1415

1381

0.976

114

1120

B₂

1312

1282

0.977

114

1121

B₂

996

1043

1.047

114

1122

B₂

967

974

1.007

114

1123

B₂

430

1.000

114

1124

C₆H₆

Benzene

A_1g

3240

3062

0.945

115

1125

A_1g

1014

992

0.978

115

1126

A_2g

1371

1326

0.967

115

1127

A_2u

691

673

0.974

115

1128

B_1u

3202

3068

0.958

115

1129

B_1u

1018

1010

0.992

115

1130

B_2g

977

995

1.018

115

1131

B_2g

688

703

1.022

115

1132

B_2u

1459

1310

0.898

115

1133

B_2u

1170

1150

0.983

115

1134

E_1g

863

849

0.984

115

1135

E_1u

3230

3063

0.948

115

1136

E_1u

1508

1486

0.986

115

1137

E_1u

1062

1038

0.977

115

1138

E_2g

3213

3047

0.948

115

1139

E_2g

1641

1596

0.973

115

1140

E_2g

1197

1178

0.984

115

1141

E_2g

607

606

0.998

115

1142

E_2u

964

975

1.012

115

1143

E_2u

405

410

1.011

115

1144

C₄H₈

cyclobutane

A₁

3154

2951

0.936

116

1145

A₁

3103

2862

0.922

116

1146

A₁

1533

1468

0.958

116

1147

A₁

1182

1153

0.975

116

1148

A₁

1043

1004

0.962

116

1149

A₁

249

199

0.798

116

1150

A₂

1258

1260

1.002

116

1151

A₂

965

941

0.975

116

1152

B₁

1262

1231

0.976

116

1153

B₁

1170

1142

0.976

116

1154

B₁

957

928

0.970

116

1155

B₂

3180

2973

0.935

116

1156

B₂

3099

2934

0.947

116

1157

B₂

1501

1440

0.959

116

1158

B₂

918

883

0.961

116

1159

B₂

620

625

1.008

116

1160

3166

2959

0.935

116

1161

3100

2862

0.923

116

1162

1492

1441

0.966

116

1163

1288

1252

0.972

116

1164

1262

1217

0.964

116

1165

931

893

0.959

116

1166

765

746

0.975

116

1167

C₆H₆

Fulvene

A₁

3273

3088

0.943

117

1168

A₁

3250

3051

0.939

117

1169

A₁

3177

3008

0.947

117

1170

A₁

1690

1632

0.966

117

1171

A₁

1512

1486

0.983

117

1172

A₁

1460

1449

0.992

117

1173

A₁

1372

1342

0.978

117

1174

A₁

1095

1082

0.988

117

1175

A₁

1022

986

0.964

117

1176

A₁

917

894

0.974

117

1177

A₁

673

641

0.953

117

1178

A₂

916

117

1179

A₂

778

117

1180

A₂

685

666

0.972

117

1181

A₂

485

494

1.019

117

1182

B₁

955

926

0.969

117

1183

B₁

914

907

0.993

117

1184

B₁

781

769

0.985

117

1185

B₁

633

613

0.969

117

1186

B₁

200

117

1187

B₂

3276

117

1188

B₂

3267

3104

0.950

117

1189

B₂

3241

3075

0.949

117

1190

B₂

1587

1550

0.976

117

1191

B₂

1353

1314

0.972

117

1192

B₂

1259

1232

0.978

117

1193

B₂

1099

1077

0.980

117

1194

B₂

970

952

0.981

117

1195

B₂

807

795

0.985

117

1196

B₂

332

350

1.055

117

1197

C₃H₆O₃

1,3,5-Trioxane

A₁

3204

3020

0.942

118

1198

A₁

3004

2855

0.950

118

1199

A₁

1540

1477

0.959

118

1200

A₁

1255

1168

0.931

118

1201

A₁

1005

970

0.965

118

1202

A₁

762

749

0.984

118

1203

A₁

481

476

0.990

118

1204

A₂

1416

118

1205

A₂

1269

1255

0.989

118

1206

A₂

1000

118

1207

3202

3020

0.943

118

1208

2992

2855

0.954

118

1209

1522

1477

0.971

118

1210

1454

1412

0.971

118

1211

1348

1309

0.971

118

1212

1211

1168

0.964

118

1213

1096

1068

0.974

118

1214

979

935

0.955

118

1215

532

524

0.984

118

1216

306

307

1.002

118

1217

C₅H₈

Cyclopentene

3245

3066

0.945

119

1218

3160

2958

0.936

119

1219

3127

2916

0.933

119

1220

3094

2902

0.938

119

1221

3058

2852

0.933

119

1222

1657

1616

0.975

119

1223

1514

1467

0.969

119

1224

1489

1449

0.973

119

1225

1329

1302

0.980

119

1226

1244

1284

1.032

119

1227

1127

1213

1.076

119

1228

1074

1048

0.976

119

1229

992

964

0.972

119

1230

929

962

1.035

119

1231

841

904

1.075

119

1232

717

692

0.965

119

1233

590

603

1.022

119

1234

181

254

1.403

119

1235

3219

3039

0.944

119

1236

3126

2967

0.949

119

1237

3062

2927

0.956

119

1238

1496

1467

0.981

119

1239

1384

1432

1.034

119

1240

1332

1356

1.018

119

1241

1307

1302

0.996

119

1242

1222

1297

1.061

119

1243

1153

1207

1.046

119

1244

1053

1113

1.057

119

1245

965

1082

1.121

119

1246

934

937

1.003

119

1247

899

800

0.890

119

1248

776

702

0.904

119

1249

395

387

0.980

119

1250

N(CH₃)₃

Trimethylamine

A₁

3115

2953

0.948

120

1251

A₁

2973

2775

0.933

120

1252

A₁

1518

1459

0.961

120

1253

A₁

1481

1444

0.975

120

1254

A₁

1218

1186

0.974

120

1255

A₁

858

828

0.965

120

1256

A₁

373

367

0.984

120

1257

A₂

3164

2977

0.941

120

1258

A₂

1505

1453

0.965

120

1259

A₂

1070

1046

0.978

120

1260

A₂

249

255

1.023

120

1261

3167

2981

0.941

120

1262

3114

2953

0.948

120

1263

2967

2776

0.936

120

1264

1527

1471

0.964

120

1265

1498

1444

0.964

120

1266

1440

1409

0.979

120

1267

1315

1275

0.970

120

1268

1128

1103

0.978

120

1269

1077

1043

0.968

120

1270

420

424

1.009

120

1271

287

281

0.980

120

1272

CH₃CH₂CH₂CH₃

Butane

A_g

3160

2965

0.938

121

1273

A_g

3070

2872

0.935

121

1274

A_g

3060

2853

0.933

121

1275

A_g

1520

1460

0.960

121

1276

A_g

1497

1442

0.963

121

1277

A_g

1413

1382

0.978

121

1278

A_g

1397

1361

0.974

121

1279

A_g

1182

1151

0.973

121

1280

A_g

1097

1059

0.965

121

1281

A_g

859

837

0.975

121

1282

A_g

426

425

0.997

121

1283

A_u

3157

2968

0.940

121

1284

A_u

3119

2930

0.939

121

1285

A_u

1517

1461

0.963

121

1286

A_u

1296

1257

0.970

121

1287

A_u

964

948

0.984

121

1288

A_u

740

731

0.987

121

1289

A_u

227

194

0.856

121

1290

A_u

119

102

0.861

121

1291

B_g

3154

2965

0.940

121

1292

B_g

3097

2912

0.940

121

1293

B_g

1515

1460

0.964

121

1294

B_g

1340

1300

0.970

121

1295

B_g

1215

1180

0.971

121

1296

B_g

813

803

0.988

121

1297

B_g

264

225

0.853

121

1298

B_u

3161

2968

0.939

121

1299

B_u

3071

2870

0.935

121

1300

B_u

3067

2853

0.930

121

1301

B_u

1524

1461

0.959

121

1302

B_u

1504

1461

0.971

121

1303

B_u

1415

1379

0.974

121

1304

B_u

1320

1290

0.977

121

1305

B_u

1046

1009

0.965

121

1306

B_u

984

964

0.980

121

1307

B_u

255

271

1.062

121

1308

C₄H₉N

Pyrrolidine

3551

3356

0.945

122

1309

3178

2975

0.936

122

1310

3137

2927

0.933

122

1311

3116

2889

0.927

122

1312

2992

2824

0.944

122

1313

1538

1484

0.965

122

1314

1514

1447

0.956

122

1315

1398

1292

0.924

122

1316

1326

1273

0.960

122

1317

1254

1228

0.979

122

1318

1234

1181

0.957

122

1319

1084

974

0.898

122

1320

1016

920

0.905

122

1321

960

901

0.938

122

1322

924

871

0.943

122

1323

898

832

0.927

122

1324

777

789

1.016

122

1325

581

579

0.996

122

1326

314

299

0.953

122

1327

3158

2967

0.939

122

1328

3133

2916

0.931

122

1329

3107

2879

0.927

122

1330

2992

2818

0.942

122

1331

1520

1459

0.960

122

1332

1493

1412

0.946

122

1333

1432

1341

0.936

122

1334

1330

1268

0.953

122

1335

1310

1211

0.925

122

1336

1252

1203

0.961

122

1337

1208

1171

0.970

122

1338

1144

1099

0.961

122

1339

1113

1023

0.919

122

1340

952

883

0.928

122

1341

878

848

0.966

122

1342

624

600

0.961

122

1343

0.921

122

1344

C₄H₉N

Cyclobutylamine

3510

3345

0.953

123

1345

3195

2975

0.931

123

1346

3161

2950

0.933

123

1347

3122

2918

0.935

123

1348

3100

2905

0.937

123

1349

3045

2887

0.948

123

1350

1649

1614

0.979

123

1351

1511

1467

0.971

123

1352

1484

1443

0.972

123

1353

1392

1390

0.998

123

1354

1286

1291

1.004

123

1355

1249

1237

0.990

123

1356

1168

1137

0.974

123

1357

1101

1120

1.018

123

1358

979

1050

1.072

123

1359

908

965

1.063

123

1360

887

788

0.888

123

1361

837

752

0.899

123

1362

663

606

0.915

123

1363

403

448

1.111

123

1364

200

174

0.869

123

1365

3606

3411

0.946

123

1366

3164

2970

0.939

123

1367

3096

2957

0.955

123

1368

1476

1452

0.984

123

1369

1348

1213

0.900

123

1370

1279

1185

0.927

123

1371

1263

1168

0.925

123

1372

1230

1036

0.842

123

1373

1166

123

1374

1037

925

0.892

123

1375

953

912

0.957

123

1376

932

883

0.948

123

1377

779

788

1.012

123

1378

391

354

0.906

123

1379

278

240

0.865

123

1380

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.

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

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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