CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

M06-2X/aug-cc-pVTZ

Scale factor	How many	Source
Molecules	Vibrations
0.956 ± 0.019	139	1214	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.956 ± 0.019

139

1214

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4465	4161	0.932	1	1
LiH	Lithium Hydride	1	Σ	1431	1360	0.950	2	2
Li₂	Lithium diatomic	1	Σ_g	347	346	0.998	3	3
NaH	sodium hydride	1	Σ	1207	1133	0.939	4	4
Na₂	Sodium diatomic	1	Σ_g	173	158	0.911	5	5
BeH	beryllium monohydride	1	Σ	2074	1987	0.958	6	6
BH	Boron monohydride	1	Σ	2467	2269	0.920	7	7
C₂	Carbon diatomic	1	Σ_g	1906	1827	0.959	8	8
CN	Cyano radical	1	Σ	2242	2042	0.911	9	9
N₂	Nitrogen diatomic	1	Σ_g	2523	2330	0.924	10	10
		1	Σ_g	1855	1733	0.934	10	11
PN	Phosphorus mononitride	1	Σ	1467	1323	0.902	11	12
P₂	Phosphorus diatomic	1	Σ_g	867	775	0.894	12	13
OH	Hydroxyl radical	1	Σ	3745	3570	0.953	13	14
BeO	beryllium oxide	1	Σ	1602	1435	0.896	14	15
CO	Carbon monoxide	1	Σ	2260	2143	0.948	15	16
		1	Σ	1886			15	17
SiO	Silicon monoxide	1	Σ	1298	1230	0.948	16	18
HS	Mercapto radical	1	Σ	2774	2599	0.937	17	19
CS	carbon monosulfide	1	Σ	1332	1272	0.955	18	20
SO	Sulfur monoxide	1	Σ	1217	1138	0.935	19	21
		1	Σ	1224	1054	0.861	19	22
SiS	silicon monosulfide	1	Σ	774	744	0.962	20	23
HF	Hydrogen fluoride	1	Σ	4173	3961	0.949	21	24
CF	Fluoromethylidyne	1	Σ	1348	1286	0.954	22	25
F₂	Fluorine diatomic	1	Σ_g	1164	894	0.768	23	26
AlF	Aluminum monofluoride	1	Σ	794	793	0.999	24	27
SF	Monosulfur monofluoride	1	Σ	865	829	0.958	25	28
HCl	Hydrogen chloride	1	Σ	2985	2886	0.967	26	29
ClO	Monochlorine monoxide	1	Σ	903	843	0.933	27	30
ClF	Chlorine monofluoride	1	Σ	861	773	0.899	28	31
NaCl	Sodium Chloride	1	Σ	348	361	1.037	29	32
AlCl	Aluminum monochloride	1	Σ	464	478	1.028	30	33
SCl	sulfur monochloride	1	Σ	589	577	0.979	31	34
Cl₂	Chlorine diatomic	1	Σ_g	574	554	0.965	32	35
BeH₂	beryllium dihydride	2	Σ_u	2281	2159	0.946	33	36
		3	Π_u	738	698	0.946	33	37
SiH₂	silicon dihydride	1	A₁	2108	1996	0.947	34	38
		2	A₁	1024	999	0.976	34	39
		3	B₂	2107	1993	0.946	34	40
HCN	Hydrogen cyanide	1	Σ	3467	3312	0.955	35	41
		2	Σ	2254	2089	0.927	35	42
		3	Π	785	712	0.907	35	43
HNC	hydrogen isocyanide	1	Σ	3820	3653	0.956	36	44
		2	Σ	2136	2029	0.950	36	45
		3	Π	522	477	0.914	36	46
HCP	Phosphaethyne	1	Σ	3348	3217	0.961	37	47
		2	Σ	1381	1278	0.925	37	48
		3	Π	741	674	0.910	37	49
H₂O	Water	1	A₁	3868	3657	0.945	38	50
		2	A₁	1620	1595	0.985	38	51
		3	B₂	3971	3756	0.946	38	52
HNO	Nitrosyl hydride	1	A'	2989	2684	0.898	39	53
		2	A'	1758	1565	0.891	39	54
		3	A'	1587	1501	0.945	39	55
CO₂	Carbon dioxide	1	Σ_g	1411	1333	0.945	40	56
		2	Σ_u	2444	2349	0.961	40	57
		3	Π_u	694	667	0.961	40	58
N₂O	Nitrous oxide	1	Σ	2422	2224	0.918	41	59
		2	Σ	1359	1285	0.946	41	60
		3	Π	652	589	0.904	41	61
H₂S	Hydrogen sulfide	1	A₁	2739	2615	0.955	42	62
		2	A₁	1211	1183	0.977	42	63
		3	B₂	2750	2626	0.955	42	64
HBS	hydrogen boron sulfide	1	Σ	2867	2736	0.954	43	65
		2	Σ	1215	1172	0.965	43	66
OCS	Carbonyl sulfide	1	Σ	2157	2062	0.956	44	67
		2	Σ	886	859	0.969	44	68
		3	Π	539	520	0.964	44	69
SO₂	Sulfur dioxide	1	A₁	1234	1151	0.933	45	70
		2	A₁	535	518	0.967	45	71
		3	B₂	1419	1362	0.959	45	72
SSO	Disulfur monoxide	1	A'	1247	1166	0.935	46	73
		2	A'	736	679	0.922	46	74
		3	A'	393	380	0.967	46	75
HOF	Hypofluorous acid	1	A'	3800	3578	0.942	47	76
		2	A'	1451	1362	0.939	47	77
		3	A'	1086	893	0.823	47	78
CF₂	Difluoromethylene	1	A₁	1278	1225	0.959	48	79
		2	A₁	690	667	0.966	48	80
		3	B₂	1173	1114	0.950	48	81
FNO	Nitrosyl fluoride	1	A'	1982	1844	0.930	49	82
		2	A'	827	766	0.926	49	83
		3	A'	581	520	0.895	49	84
F₂O	Difluorine monoxide	1	A₁	1107	928	0.839	50	85
		2	A₁	528	461	0.873	50	86
		3	B₂	1033	831	0.805	50	87
HOCl	hypochlorous acid	1	A'	3843	3609	0.939	51	88
		2	A'	1276	1239	0.970	51	89
		3	A'	807	724	0.898	51	90
ClCN	chlorocyanogen	1	Σ	2377	2216	0.932	52	91
		2	Σ	764	744	0.973	52	92
		3	Π	413	378	0.916	52	93
ClNO	Nitrosyl chloride	1	A'	1955	1800	0.921	53	94
		2	A'	631	596	0.944	53	95
		3	A'	344	332	0.965	53	96
OClO	Chlorine dioxide	1	A₁	1022	946	0.925	54	97
		2	A₁	472	448	0.949	54	98
		3	B₂	1174	1110	0.946	54	99
BH₃	boron trihydride	2	A₂"	1178	1148	0.974	55	100
		3	E'	2760	2602	0.943	55	101
		4	E'	1222	1197	0.979	55	102
C₂H₂	Acetylene	1	Σ_g	3536	3374	0.954	56	103
		2	Σ_g	2103	1974	0.939	56	104
		3	Σ_u	3422	3289	0.961	56	105
		4	Π_g	708	612	0.865	56	106
		5	Π_u	790	730	0.924	56	107
NH₃	Ammonia	1	A₁	3510	3337	0.951	57	108
		2	A₁	1034	950	0.919	57	109
		3	E	3635	3444	0.947	57	110
		4	E	1660	1627	0.980	57	111
PH₃	Phosphine	1	A₁	2455	2323	0.946	58	112
		2	A₁	1028	992	0.965	58	113
		3	E	2459	2328	0.947	58	114
		4	E	1153	1118	0.970	58	115
H₂CO	Formaldehyde	1	A₁	2945	2782	0.945	59	116
		2	A₁	1870	1746	0.934	59	117
		3	A₁	1540	1500	0.974	59	118
		4	B₁	1214	1167	0.961	59	119
		5	B₂	3015	2843	0.943	59	120
		6	B₂	1273	1249	0.981	59	121
H₂O₂	Hydrogen peroxide	1	A	3839	3599	0.938	60	122
		2	A	1463	1402	0.958	60	123
		3	A	1043	877	0.841	60	124
		4	A	375	371	0.991	60	125
		5	B	3837	3608	0.940	60	126
		6	B	1356	1266	0.934	60	127
H₂CS	Thioformaldehyde	1	A₁	3097	2971	0.959	61	128
		2	A₁	1502	1456	0.969	61	129
		3	A₁	1137	1059	0.932	61	130
		4	B₁	1052	990	0.941	61	131
		5	B₂	3179	3025	0.951	61	132
		6	B₂	1000	991	0.991	61	133
CF₂O	Carbonic difluoride	1	A₁	2020	1928	0.954	62	134
		2	A₁	1010	965	0.955	62	135
		3	A₁	590	584	0.990	62	136
		4	B₁	798	774	0.970	62	137
		5	B₂	1300	1249	0.961	62	138
		6	B₂	631	626	0.991	62	139
BF₃	Borane, trifluoro-	1	A₁'	911	888	0.975	63	140
		2	A₂"	693	691	0.997	63	141
		3	E'	1490	1449	0.972	63	142
		4	E'	480	480	0.999	63	143
NF₃	Nitrogen trifluoride	1	A₁	1117	1032	0.924	64	144
		2	A₁	697	647	0.928	64	145
		3	E	1017	907	0.892	64	146
		4	E	528	492	0.932	64	147
AlF₃	Aluminum trifluoride	1	A₁'	718	690	0.961	65	148
		2	A₂"	296	297	1.002	65	149
		3	E'	992	935	0.943	65	150
		4	E'	248	263	1.060	65	151
PF₃	Phosphorus trifluoride	1	A₁	908	892	0.982	66	152
		2	A₁	479	487	1.016	66	153
		3	E	869	860	0.990	66	154
		4	E	345	344	0.998	66	155
ClNO₂	Nitryl chloride	1	A₁	1393	1267	0.910	67	156
		2	A₁	847	793	0.935	67	157
		3	A₁	443	364	0.820	67	158
		4	B₁	707	652	0.922	67	159
		5	B₂	1790	1684	0.941	67	160
		6	B₂	438	408	0.931	67	161
ClF₃	Chlorine trifluoride	1	A₁	845	752	0.890	68	162
		2	A₁	578	529	0.915	68	163
		3	A₁	363	328	0.904	68	164
		4	B₁	354	328	0.926	68	165
		5	B₂	727	702	0.965	68	166
		6	B₂	466	442	0.949	68	167
CCl₂O	Phosgene	1	A₁	1925	1827	0.949	69	168
		2	A₁	582	567	0.974	69	169
		3	A₁	299	285	0.954	69	170
		4	B₁	592	580	0.979	69	171
		5	B₂	847	849	1.002	69	172
		6	B₂	452	440	0.973	69	173
PCl₃	Phosphorus trichloride	1	A₁	523	504	0.963	70	174
		2	A₁	255	252	0.990	70	175
		3	E	509	482	0.946	70	176
		4	E	184	198	1.079	70	177
CH₄	Methane	1	A₁	3061	2917	0.953	71	178
		2	E	1565	1534	0.980	71	179
		3	T₂	3174	3019	0.951	71	180
		4	T₂	1341	1306	0.974	71	181
CH₂NH	Methanimine	1	A'	3475	3263	0.939	72	182
		2	A'	3155	3024	0.959	72	183
		3	A'	3062	2914	0.952	72	184
		4	A'	1747	1638	0.938	72	185
		5	A'	1498	1452	0.970	72	186
		6	A'	1370	1344	0.981	72	187
		7	A'	1074	1058	0.985	72	188
		8	A"	1170	1127	0.964	72	189
		9	A"	1116	1061	0.950	72	190
NH₂OH	hydroxylamine	1	A'	3884	3650	0.940	73	191
		2	A'	3485	3294	0.945	73	192
		3	A'	1677	1605	0.957	73	193
		4	A'	1405	1353	0.963	73	194
		5	A'	1154	1115	0.967	73	195
		6	A'	1004	895	0.892	73	196
		7	A"	3564	3359	0.942	73	197
		8	A"	1349	1295	0.959	73	198
		9	A"	417	386	0.926	73	199
CH₂CO	Ketene	1	A₁	3217	3070	0.954	74	200
		2	A₁	2256	2152	0.954	74	201
		3	A₁	1415	1388	0.981	74	202
		4	A₁	1185	1118	0.943	74	203
		5	B₁	606	588	0.970	74	204
		6	B₁	577	528	0.916	74	205
		7	B₂	3319	3166	0.954	74	206
		8	B₂	989	977	0.987	74	207
		9	B₂	446	433	0.972	74	208
HCOOH	Formic acid	1	A'	3792	3570	0.942	75	209
		2	A'	3105	2943	0.948	75	210
		3	A'	1867	1770	0.948	75	211
		4	A'	1413	1387	0.981	75	212
		5	A'	1317	1229	0.933	75	213
		6	A'	1161	1105	0.952	75	214
		7	A'	644	625	0.970	75	215
		8	A"	1075	1033	0.961	75	216
		9	A"	674	638	0.947	75	217
HNO₃	Nitric acid	1	A'	3782	3550	0.939	76	218
		2	A'	1810	1708	0.944	76	219
		3	A'	1416	1331	0.940	76	220
		4	A'	1359	1325	0.975	76	221
		5	A'	982	879	0.895	76	222
		6	A'	706	647	0.916	76	223
		7	A'	621	579	0.932	76	224
		8	A"	825	762	0.923	76	225
		9	A"	499	456	0.913	76	226
CH₃F	Methyl fluoride	1	A₁	3070	2930	0.954	77	227
		2	A₁	1494	1464	0.980	77	228
		3	A₁	1107	1049	0.948	77	229
		4	E	3154	3006	0.953	77	230
		5	E	1508	1467	0.973	77	231
		6	E	1206	1182	0.980	77	232
CH₂F₂	Methane, difluoro-	1	A₁	3094	2948	0.953	78	233
		2	A₁	1547	1508	0.975	78	234
		3	A₁	1155	1111	0.962	78	235
		4	A₁	539	529	0.981	78	236
		5	A₂	1287	1262	0.980	78	237
		6	B₁	3166	3014	0.952	78	238
		7	B₁	1192	1178	0.988	78	239
		8	B₂	1471	1435	0.976	78	240
		9	B₂	1141	1090	0.956	78	241
CHF₃	Methane, trifluoro-	1	A₁	3177	3036	0.956	79	242
		2	A₁	1172	1117	0.953	79	243
		3	A₁	712	700	0.983	79	244
		4	E	1415	1372	0.970	79	245
		5	E	1201	1152	0.959	79	246
		6	E	515	507	0.985	79	247
SiH₃F	monofluorosilane	1	A₁	2311	2206	0.955	80	248
		2	A₁	998	990	0.992	80	249
		3	A₁	883	872	0.988	80	250
		4	E	2316	2196	0.948	80	251
		5	E	976	956	0.979	80	252
		6	E	736	728	0.989	80	253
CH₃Cl	Methyl chloride	1	A₁	3106	2966	0.955	81	254
		2	A₁	1383	1355	0.980	81	255
		3	A₁	755	732	0.970	81	256
		4	E	3203	3042	0.950	81	257
		5	E	1492	1455	0.975	81	258
		6	E	1034	1015	0.982	81	259
SiH₃Cl	chlorosilane	1	A₁	2304	2201	0.955	82	260
		2	A₁	955	949	0.994	82	261
		3	A₁	545	551	1.010	82	262
		4	E	2317	2195	0.947	82	263
		5	E	964	954	0.989	82	264
		6	E	663	664	1.002	82	265
CH₂Cl₂	Methylene chloride	1	A₁	3150	2999	0.952	83	266
		2	A₁	1474	1467	0.996	83	267
		3	A₁	733	717	0.978	83	268
		4	A₁	284	282	0.993	83	269
		5	A₂	1186	1153	0.973	83	270
		6	B₁	3226	3040	0.942	83	271
		7	B₁	906	898	0.991	83	272
		8	B₂	1296	1268	0.979	83	273
		9	B₂	775	758	0.978	83	274
SiH₂Cl₂	dichlorosilane	1	A₁	2258	2224	0.985	84	275
		2	A₁	958	954	0.996	84	276
		3	A₁	531	527	0.993	84	277
		4	A₁	179	188	1.053	84	278
		5	A₂	715	710	0.993	84	279
		6	B₁	2276	2237	0.983	84	280
		7	B₁	598	602	1.007	84	281
		8	B₂	879	876	0.996	84	282
		9	B₂	589	590	1.002	84	283
CHCl₃	Chloroform	1	A₁	3203	3034	0.947	85	284
		2	A₁	681	680	0.999	85	285
		3	A₁	371	366	0.988	85	286
		4	E	1250	1220	0.975	85	287
		5	E	790	774	0.980	85	288
		6	E	262	260	0.993	85	289
CF₂Cl₂	difluorodichloromethane	1	A₁	1145	1101	0.962	86	290
		2	A₁	681	667	0.979	86	291
		3	A₁	463	458	0.989	86	292
		4	A₁	261	262	1.005	86	293
		5	A₂	324	322	0.994	86	294
		6	B₁	908	902	0.993	86	295
		7	B₁	442	437	0.990	86	296
		8	B₂	1214	1159	0.955	86	297
		9	B₂	436	446	1.023	86	298
SiHCl₃	Trichlorosilane	1	A₁	2328	2261	0.971	87	299
		2	A₁	492	499	1.013	87	300
		3	A₁	244	254	1.042	87	301
		4	E	804	811	1.008	87	302
		5	E	594	600	1.010	87	303
		6	E	167	176	1.051	87	304
C₂H₄	Ethylene	1	A_g	3175	3026	0.953	88	305
		2	A_g	1715	1623	0.947	88	306
		3	A_g	1386	1342	0.968	88	307
		4	A_u	1060	1023	0.965	88	308
		5	B_1u	3159	2989	0.946	88	309
		6	B_1u	1473	1444	0.980	88	310
		7	B_2g	1003	940	0.937	88	311
		8	B_2u	3261	3105	0.952	88	312
		9	B_2u	826	826	1.000	88	313
		10	B_3g	3234	3086	0.954	88	314
		11	B_3g	1242	1217	0.980	88	315
		12	B_3u	989	949	0.959	88	316
N₂H₄	Hydrazine	1	A	3598	3398	0.944	89	317
		2	A	3501	3329	0.951	89	318
		3	A	1689	1642	0.972	89	319
		4	A	1335	1275	0.955	89	320
		5	A	1142	1076	0.942	89	321
		6	A	831	780	0.938	89	322
		7	A	450	377	0.837	89	323
		8	B	3604	3350	0.929	89	324
		9	B	3494	3314	0.948	89	325
		10	B	1675	1628	0.972	89	326
		11	B	1305	1275	0.977	89	327
		12	B	978	966	0.987	89	328
CH₃CN	Acetonitrile	1	A₁	3090	2954	0.956	90	329
		2	A₁	2428	2267	0.934	90	330
		3	A₁	1407	1385	0.984	90	331
		4	A₁	943	920	0.976	90	332
		5	E	3168	3009	0.950	90	333
		6	E	1480	1448	0.978	90	334
		7	E	1063	1041	0.980	90	335
		8	E	388	362	0.932	90	336
CH₃OH	Methyl alcohol	1	A'	3905	3681	0.943	91	337
		2	A'	3149	3000	0.953	91	338
		3	A'	3030	2844	0.939	91	339
		4	A'	1518	1477	0.973	91	340
		5	A'	1485	1455	0.979	91	341
		6	A'	1367	1345	0.984	91	342
		7	A'	1113	1060	0.952	91	343
		8	A'	1067	1033	0.968	91	344
		9	A"	3085	2960	0.960	91	345
		10	A"	1510	1477	0.978	91	346
		11	A"	1182	1165	0.986	91	347
		12	A"	253	200	0.790	91	348
CHONH₂	formamide	1	A'	3757	3564	0.948	92	349
		2	A'	3612	3439	0.952	92	350
		3	A'	3045	2854	0.937	92	351
		4	A'	1837	1754	0.955	92	352
		5	A'	1614	1577	0.977	92	353
		6	A'	1433	1390	0.970	92	354
		7	A'	1277	1258	0.985	92	355
		8	A'	1062	1046	0.985	92	356
		9	A'	573	581	1.013	92	357
		10	A"	1058	1021	0.965	92	358
		11	A"	645	603	0.935	92	359
		12	A"	247	289	1.168	92	360
CH₃SH	Methanethiol	1	A'	3176	3000	0.944	93	361
		2	A'	3090	2931	0.949	93	362
		3	A'	2721	2597	0.954	93	363
		4	A'	1494	1475	0.987	93	364
		5	A'	1357	1335	0.984	93	365
		6	A'	1096	1074	0.979	93	366
		7	A'	800	803	1.004	93	367
		8	A'	730	708	0.970	93	368
		9	A"	3179	3000	0.944	93	369
		10	A"	1482	1430	0.965	93	370
		11	A"	975	976	1.001	93	371
CH₂CHF	Ethene, fluoro-	1	A'	3296	3115	0.945	94	372
		2	A'	3229	3080	0.954	94	373
		3	A'	3197	3052	0.955	94	374
		4	A'	1746	1654	0.947	94	375
		5	A'	1417	1380	0.974	94	376
		6	A'	1339	1306	0.976	94	377
		7	A'	1194	1156	0.968	94	378
		8	A'	953	929	0.975	94	379
		9	A'	489	483	0.988	94	380
		10	A"	988	940	0.951	94	381
		11	A"	920	863	0.938	94	382
		12	A"	742	711	0.958	94	383
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3208	3070	0.957	95	384
		2	A₁	1810	1728	0.955	95	385
		3	A₁	1413	1360	0.963	95	386
		4	A₁	967	926	0.958	95	387
		5	A₁	560	550	0.982	95	388
		6	A₂	731	714	0.977	95	389
		7	B₁	855	803	0.939	95	390
		8	B₁	648	611	0.942	95	391
		9	B₂	3313	3154	0.952	95	392
		10	B₂	1353	1302	0.962	95	393
		11	B₂	971	955	0.984	95	394
		12	B₂	445	438	0.984	95	395
C₂H₃Cl	Ethene, chloro-	1	A'	3256	3121	0.959	96	396
		2	A'	3207	3086	0.962	96	397
		3	A'	3159	3030	0.959	96	398
		4	A'	1695	1608	0.949	96	399
		5	A'	1408	1368	0.972	96	400
		6	A'	1303	1279	0.982	96	401
		7	A'	1038	1030	0.992	96	402
		8	A'	721	720	0.999	96	403
		9	A'	394	395	1.003	96	404
		10	A"	981	941	0.959	96	405
		11	A"	946	896	0.947	96	406
		12	A"	631	620	0.982	96	407
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3178	3035	0.955	97	408
		2	A₁	1695	1627	0.960	97	409
		3	A₁	1409	1400	0.994	97	410
		4	A₁	621	603	0.971	97	411
		5	A₁	295	299	1.013	97	412
		6	A₂	709	686	0.968	97	413
		7	B₁	928	875	0.942	97	414
		8	B₁	472	460	0.976	97	415
		9	B₂	3278	3130	0.955	97	416
		10	B₂	1107	1095	0.989	97	417
		11	B₂	796	800	1.005	97	418
		12	B₂	379	372	0.981	97	419
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3244	3077	0.949	98	420
		2	A₁	1683	1587	0.943	98	421
		3	A₁	1212	1179	0.973	98	422
		4	A₁	746	711	0.954	98	423
		5	A₁	174	173	0.995	98	424
		6	A₂	945	876	0.927	98	425
		7	A₂	421	406	0.965	98	426
		8	B₁	735	697	0.948	98	427
		9	B₂	3223	3072	0.953	98	428
		10	B₂	1321	1303	0.986	98	429
		11	B₂	877	857	0.977	98	430
		12	B₂	582	571	0.982	98	431
CH₃CCH	propyne	1	A₁	3487	3334	0.956	99	432
		2	A₁	3073	2918	0.949	99	433
		3	A₁	2266	2124	0.937	99	434
		4	A₁	1409	1382	0.981	99	435
		5	A₁	954	931	0.976	99	436
		6	E	3142	3008	0.957	99	437
		7	E	1484	1452	0.979	99	438
		8	E	1057	1053	0.997	99	439
		9	E	710	633	0.891	99	440
		10	E	353	328	0.928	99	441
CH₃NH₂	methyl amine	1	A'	3542	3361	0.949	100	442
		2	A'	3104	2961	0.954	100	443
		3	A'	3024	2820	0.932	100	444
		4	A'	1658	1623	0.979	100	445
		5	A'	1507	1473	0.977	100	446
		6	A'	1459	1430	0.980	100	447
		7	A'	1174	1130	0.963	100	448
		8	A'	1086	1044	0.961	100	449
		9	A'	832	780	0.937	100	450
		10	A"	3622	3427	0.946	100	451
		11	A"	3138	2985	0.951	100	452
		12	A"	1526	1485	0.973	100	453
		13	A"	1344	1335	0.994	100	454
		14	A"	973			100	455
		15	A"	298	268	0.900	100	456
C₃H₃N	acrylonitrile	1	A'	3255	3125	0.960	101	457
		2	A'	3190	3078	0.965	101	458
		3	A'	3160	3042	0.963	101	459
		4	A'	2393	2239	0.936	101	460
		5	A'	1706	1615	0.947	101	461
		6	A'	1448	1416	0.978	101	462
		7	A'	1318	1282	0.973	101	463
		8	A'	1110	1096	0.988	101	464
		9	A'	884	869	0.983	101	465
		10	A'	586	570	0.973	101	466
		11	A'	235	242	1.028	101	467
		12	A"	1015	972	0.958	101	468
		13	A"	1005	954	0.949	101	469
		14	A"	713	683	0.958	101	470
		15	A"	344	362	1.054	101	471
CH₂N₄	1H-Tetrazole	1	A'	3664	3447	0.941	102	472
		2	A'	3299	3102	0.940	102	473
		3	A'	1545	1441	0.933	102	474
		4	A'	1485	1384	0.932	102	475
		5	A'	1352	1259	0.931	102	476
		6	A'	1295	1159	0.895	102	477
		7	A'	1161	1084	0.934	102	478
		8	A'	1096	1015	0.926	102	479
		9	A'	1087	1002	0.922	102	480
		10	A'	1030	969	0.941	102	481
		11	A'	997	925	0.928	102	482
		12	A"	901	906	1.006	102	483
		13	A"	759	663	0.874	102	484
		14	A"	703	658	0.936	102	485
		15	A"	611	578	0.946	102	486
CH₃PH₂	Methyl phosphine	1	A'	3153	3000	0.951	103	487
		2	A'	3064	2938	0.959	103	488
		3	A'	2439	2297	0.942	103	489
		4	A'	1477	1450	0.982	103	490
		5	A'	1321	1238	0.937	103	491
		6	A'	1122	1086	0.968	103	492
		7	A'	983	977	0.994	103	493
		8	A'	732	740	1.011	103	494
		9	A'	681	677	0.994	103	495
		10	A"	3146	2992	0.951	103	496
		11	A"	2442	2312	0.947	103	497
		12	A"	1477	1450	0.982	103	498
		13	A"	1032	1017	0.986	103	499
		15	A"	211	207	0.980	103	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4465

4161

0.932

LiH

Lithium Hydride

1431

1360

0.950

Li₂

Lithium diatomic

Σ_g

347

346

0.998

NaH

sodium hydride

1207

1133

0.939

Na₂

Sodium diatomic

Σ_g

173

158

0.911

BeH

beryllium monohydride

2074

1987

0.958

Boron monohydride

2467

2269

0.920

C₂

Carbon diatomic

Σ_g

1906

1827

0.959

Cyano radical

2242

2042

0.911

N₂

Nitrogen diatomic

Σ_g

2523

2330

0.924

Σ_g

1855

1733

0.934

Phosphorus mononitride

1467

1323

0.902

P₂

Phosphorus diatomic

Σ_g

867

775

0.894

Hydroxyl radical

3745

3570

0.953

BeO

beryllium oxide

1602

1435

0.896

Carbon monoxide

2260

2143

0.948

1886

SiO

Silicon monoxide

1298

1230

0.948

Mercapto radical

2774

2599

0.937

carbon monosulfide

1332

1272

0.955

Sulfur monoxide

1217

1138

0.935

1224

1054

0.861

SiS

silicon monosulfide

774

744

0.962

Hydrogen fluoride

4173

3961

0.949

Fluoromethylidyne

1348

1286

0.954

F₂

Fluorine diatomic

Σ_g

1164

894

0.768

AlF

Aluminum monofluoride

794

793

0.999

Monosulfur monofluoride

865

829

0.958

HCl

Hydrogen chloride

2985

2886

0.967

ClO

Monochlorine monoxide

903

843

0.933

ClF

Chlorine monofluoride

861

773

0.899

NaCl

Sodium Chloride

348

361

1.037

AlCl

Aluminum monochloride

464

478

1.028

SCl

sulfur monochloride

589

577

0.979

Cl₂

Chlorine diatomic

Σ_g

574

554

0.965

BeH₂

beryllium dihydride

Σ_u

2281

2159

0.946

Π_u

738

698

0.946

SiH₂

silicon dihydride

A₁

2108

1996

0.947

A₁

1024

999

0.976

B₂

2107

1993

0.946

HCN

Hydrogen cyanide

3467

3312

0.955

2254

2089

0.927

785

712

0.907

HNC

hydrogen isocyanide

3820

3653

0.956

2136

2029

0.950

522

477

0.914

HCP

Phosphaethyne

3348

3217

0.961

1381

1278

0.925

741

674

0.910

H₂O

Water

A₁

3868

3657

0.945

A₁

1620

1595

0.985

B₂

3971

3756

0.946

HNO

Nitrosyl hydride

2989

2684

0.898

1758

1565

0.891

1587

1501

0.945

CO₂

Carbon dioxide

Σ_g

1411

1333

0.945

Σ_u

2444

2349

0.961

Π_u

694

667

0.961

N₂O

Nitrous oxide

2422

2224

0.918

1359

1285

0.946

652

589

0.904

H₂S

Hydrogen sulfide

A₁

2739

2615

0.955

A₁

1211

1183

0.977

B₂

2750

2626

0.955

HBS

hydrogen boron sulfide

2867

2736

0.954

1215

1172

0.965

OCS

Carbonyl sulfide

2157

2062

0.956

886

859

0.969

539

520

0.964

SO₂

Sulfur dioxide

A₁

1234

1151

0.933

A₁

535

518

0.967

B₂

1419

1362

0.959

SSO

Disulfur monoxide

1247

1166

0.935

736

679

0.922

393

380

0.967

HOF

Hypofluorous acid

3800

3578

0.942

1451

1362

0.939

1086

893

0.823

CF₂

Difluoromethylene

A₁

1278

1225

0.959

A₁

690

667

0.966

B₂

1173

1114

0.950

FNO

Nitrosyl fluoride

1982

1844

0.930

827

766

0.926

581

520

0.895

F₂O

Difluorine monoxide

A₁

1107

928

0.839

A₁

528

461

0.873

B₂

1033

831

0.805

HOCl

hypochlorous acid

3843

3609

0.939

1276

1239

0.970

807

724

0.898

ClCN

chlorocyanogen

2377

2216

0.932

764

744

0.973

413

378

0.916

ClNO

Nitrosyl chloride

1955

1800

0.921

631

596

0.944

344

332

0.965

OClO

Chlorine dioxide

A₁

1022

946

0.925

A₁

472

448

0.949

B₂

1174

1110

0.946

BH₃

boron trihydride

A₂"

1178

1148

0.974

100

2760

2602

0.943

101

1222

1197

0.979

102

C₂H₂

Acetylene

Σ_g

3536

3374

0.954

103

Σ_g

2103

1974

0.939

104

Σ_u

3422

3289

0.961

105

Π_g

708

612

0.865

106

Π_u

790

730

0.924

107

NH₃

Ammonia

A₁

3510

3337

0.951

108

A₁

1034

950

0.919

109

3635

3444

0.947

110

1660

1627

0.980

111

PH₃

Phosphine

A₁

2455

2323

0.946

112

A₁

1028

992

0.965

113

2459

2328

0.947

114

1153

1118

0.970

115

H₂CO

Formaldehyde

A₁

2945

2782

0.945

116

A₁

1870

1746

0.934

117

A₁

1540

1500

0.974

118

B₁

1214

1167

0.961

119

B₂

3015

2843

0.943

120

B₂

1273

1249

0.981

121

H₂O₂

Hydrogen peroxide

3839

3599

0.938

122

1463

1402

0.958

123

1043

877

0.841

124

375

371

0.991

125

3837

3608

0.940

126

1356

1266

0.934

127

H₂CS

Thioformaldehyde

A₁

3097

2971

0.959

128

A₁

1502

1456

0.969

129

A₁

1137

1059

0.932

130

B₁

1052

990

0.941

131

B₂

3179

3025

0.951

132

B₂

1000

991

0.991

133

CF₂O

Carbonic difluoride

A₁

2020

1928

0.954

134

A₁

1010

965

0.955

135

A₁

590

584

0.990

136

B₁

798

774

0.970

137

B₂

1300

1249

0.961

138

B₂

631

626

0.991

139

BF₃

Borane, trifluoro-

A₁'

911

888

0.975

140

A₂"

693

691

0.997

141

1490

1449

0.972

142

480

0.999

143

NF₃

Nitrogen trifluoride

A₁

1117

1032

0.924

144

A₁

697

647

0.928

145

1017

907

0.892

146

528

492

0.932

147

AlF₃

Aluminum trifluoride

A₁'

718

690

0.961

148

A₂"

296

297

1.002

149

992

935

0.943

150

248

263

1.060

151

PF₃

Phosphorus trifluoride

A₁

908

892

0.982

152

A₁

479

487

1.016

153

869

860

0.990

154

345

344

0.998

155

ClNO₂

Nitryl chloride

A₁

1393

1267

0.910

156

A₁

847

793

0.935

157

A₁

443

364

0.820

158

B₁

707

652

0.922

159

B₂

1790

1684

0.941

160

B₂

438

408

0.931

161

ClF₃

Chlorine trifluoride

A₁

845

752

0.890

162

A₁

578

529

0.915

163

A₁

363

328

0.904

164

B₁

354

328

0.926

165

B₂

727

702

0.965

166

B₂

466

442

0.949

167

CCl₂O

Phosgene

A₁

1925

1827

0.949

168

A₁

582

567

0.974

169

A₁

299

285

0.954

170

B₁

592

580

0.979

171

B₂

847

849

1.002

172

B₂

452

440

0.973

173

PCl₃

Phosphorus trichloride

A₁

523

504

0.963

174

A₁

255

252

0.990

175

509

482

0.946

176

184

198

1.079

177

CH₄

Methane

A₁

3061

2917

0.953

178

1565

1534

0.980

179

T₂

3174

3019

0.951

180

T₂

1341

1306

0.974

181

CH₂NH

Methanimine

3475

3263

0.939

182

3155

3024

0.959

183

3062

2914

0.952

184

1747

1638

0.938

185

1498

1452

0.970

186

1370

1344

0.981

187

1074

1058

0.985

188

1170

1127

0.964

189

1116

1061

0.950

190

NH₂OH

hydroxylamine

3884

3650

0.940

191

3485

3294

0.945

192

1677

1605

0.957

193

1405

1353

0.963

194

1154

1115

0.967

195

1004

895

0.892

196

3564

3359

0.942

197

1349

1295

0.959

198

417

386

0.926

199

CH₂CO

Ketene

A₁

3217

3070

0.954

200

A₁

2256

2152

0.954

201

A₁

1415

1388

0.981

202

A₁

1185

1118

0.943

203

B₁

606

588

0.970

204

B₁

577

528

0.916

205

B₂

3319

3166

0.954

206

B₂

989

977

0.987

207

B₂

446

433

0.972

208

HCOOH

Formic acid

3792

3570

0.942

209

3105

2943

0.948

210

1867

1770

0.948

211

1413

1387

0.981

212

1317

1229

0.933

213

1161

1105

0.952

214

644

625

0.970

215

1075

1033

0.961

216

674

638

0.947

217

HNO₃

Nitric acid

3782

3550

0.939

218

1810

1708

0.944

219

1416

1331

0.940

220

1359

1325

0.975

221

982

879

0.895

222

706

647

0.916

223

621

579

0.932

224

825

762

0.923

225

499

456

0.913

226

CH₃F

Methyl fluoride

A₁

3070

2930

0.954

227

A₁

1494

1464

0.980

228

A₁

1107

1049

0.948

229

3154

3006

0.953

230

1508

1467

0.973

231

1206

1182

0.980

232

CH₂F₂

Methane, difluoro-

A₁

3094

2948

0.953

233

A₁

1547

1508

0.975

234

A₁

1155

1111

0.962

235

A₁

539

529

0.981

236

A₂

1287

1262

0.980

237

B₁

3166

3014

0.952

238

B₁

1192

1178

0.988

239

B₂

1471

1435

0.976

240

B₂

1141

1090

0.956

241

CHF₃

Methane, trifluoro-

A₁

3177

3036

0.956

242

A₁

1172

1117

0.953

243

A₁

712

700

0.983

244

1415

1372

0.970

245

1201

1152

0.959

246

515

507

0.985

247

SiH₃F

monofluorosilane

A₁

2311

2206

0.955

248

A₁

998

990

0.992

249

A₁

883

872

0.988

250

2316

2196

0.948

251

976

956

0.979

252

736

728

0.989

253

CH₃Cl

Methyl chloride

A₁

3106

2966

0.955

254

A₁

1383

1355

0.980

255

A₁

755

732

0.970

256

3203

3042

0.950

257

1492

1455

0.975

258

1034

1015

0.982

259

SiH₃Cl

chlorosilane

A₁

2304

2201

0.955

260

A₁

955

949

0.994

261

A₁

545

551

1.010

262

2317

2195

0.947

263

964

954

0.989

264

663

664

1.002

265

CH₂Cl₂

Methylene chloride

A₁

3150

2999

0.952

266

A₁

1474

1467

0.996

267

A₁

733

717

0.978

268

A₁

284

282

0.993

269

A₂

1186

1153

0.973

270

B₁

3226

3040

0.942

271

B₁

906

898

0.991

272

B₂

1296

1268

0.979

273

B₂

775

758

0.978

274

SiH₂Cl₂

dichlorosilane

A₁

2258

2224

0.985

275

A₁

958

954

0.996

276

A₁

531

527

0.993

277

A₁

179

188

1.053

278

A₂

715

710

0.993

279

B₁

2276

2237

0.983

280

B₁

598

602

1.007

281

B₂

879

876

0.996

282

B₂

589

590

1.002

283

CHCl₃

Chloroform

A₁

3203

3034

0.947

284

A₁

681

680

0.999

285

A₁

371

366

0.988

286

1250

1220

0.975

287

790

774

0.980

288

262

260

0.993

289

CF₂Cl₂

difluorodichloromethane

A₁

1145

1101

0.962

290

A₁

681

667

0.979

291

A₁

463

458

0.989

292

A₁

261

262

1.005

293

A₂

324

322

0.994

294

B₁

908

902

0.993

295

B₁

442

437

0.990

296

B₂

1214

1159

0.955

297

B₂

436

446

1.023

298

SiHCl₃

Trichlorosilane

A₁

2328

2261

0.971

299

A₁

492

499

1.013

300

A₁

244

254

1.042

301

804

811

1.008

302

594

600

1.010

303

167

176

1.051

304

C₂H₄

Ethylene

A_g

3175

3026

0.953

305

A_g

1715

1623

0.947

306

A_g

1386

1342

0.968

307

A_u

1060

1023

0.965

308

B_1u

3159

2989

0.946

309

B_1u

1473

1444

0.980

310

B_2g

1003

940

0.937

311

B_2u

3261

3105

0.952

312

B_2u

826

1.000

313

B_3g

3234

3086

0.954

314

B_3g

1242

1217

0.980

315

B_3u

989

949

0.959

316

N₂H₄

Hydrazine

3598

3398

0.944

317

3501

3329

0.951

318

1689

1642

0.972

319

1335

1275

0.955

320

1142

1076

0.942

321

831

780

0.938

322

450

377

0.837

323

3604

3350

0.929

324

3494

3314

0.948

325

1675

1628

0.972

326

1305

1275

0.977

327

978

966

0.987

328

CH₃CN

Acetonitrile

A₁

3090

2954

0.956

329

A₁

2428

2267

0.934

330

A₁

1407

1385

0.984

331

A₁

943

920

0.976

332

3168

3009

0.950

333

1480

1448

0.978

334

1063

1041

0.980

335

388

362

0.932

336

CH₃OH

Methyl alcohol

3905

3681

0.943

337

3149

3000

0.953

338

3030

2844

0.939

339

1518

1477

0.973

340

1485

1455

0.979

341

1367

1345

0.984

342

1113

1060

0.952

343

1067

1033

0.968

344

3085

2960

0.960

345

1510

1477

0.978

346

1182

1165

0.986

347

253

200

0.790

348

CHONH₂

formamide

3757

3564

0.948

349

3612

3439

0.952

350

3045

2854

0.937

351

1837

1754

0.955

352

1614

1577

0.977

353

1433

1390

0.970

354

1277

1258

0.985

355

1062

1046

0.985

356

573

581

1.013

357

1058

1021

0.965

358

645

603

0.935

359

247

289

1.168

360

CH₃SH

Methanethiol

3176

3000

0.944

361

3090

2931

0.949

362

2721

2597

0.954

363

1494

1475

0.987

364

1357

1335

0.984

365

1096

1074

0.979

366

800

803

1.004

367

730

708

0.970

368

3179

3000

0.944

369

1482

1430

0.965

370

975

976

1.001

371

CH₂CHF

Ethene, fluoro-

3296

3115

0.945

372

3229

3080

0.954

373

3197

3052

0.955

374

1746

1654

0.947

375

1417

1380

0.974

376

1339

1306

0.976

377

1194

1156

0.968

378

953

929

0.975

379

489

483

0.988

380

988

940

0.951

381

920

863

0.938

382

742

711

0.958

383

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3208

3070

0.957

384

A₁

1810

1728

0.955

385

A₁

1413

1360

0.963

386

A₁

967

926

0.958

387

A₁

560

550

0.982

388

A₂

731

714

0.977

389

B₁

855

803

0.939

390

B₁

648

611

0.942

391

B₂

3313

3154

0.952

392

B₂

1353

1302

0.962

393

B₂

971

955

0.984

394

B₂

445

438

0.984

395

C₂H₃Cl

Ethene, chloro-

3256

3121

0.959

396

3207

3086

0.962

397

3159

3030

0.959

398

1695

1608

0.949

399

1408

1368

0.972

400

1303

1279

0.982

401

1038

1030

0.992

402

721

720

0.999

403

394

395

1.003

404

981

941

0.959

405

946

896

0.947

406

631

620

0.982

407

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3178

3035

0.955

408

A₁

1695

1627

0.960

409

A₁

1409

1400

0.994

410

A₁

621

603

0.971

411

A₁

295

299

1.013

412

A₂

709

686

0.968

413

B₁

928

875

0.942

414

B₁

472

460

0.976

415

B₂

3278

3130

0.955

416

B₂

1107

1095

0.989

417

B₂

796

800

1.005

418

B₂

379

372

0.981

419

CHClCHCl

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

A₁

3244

3077

0.949

420

A₁

1683

1587

0.943

421

A₁

1212

1179

0.973

422

A₁

746

711

0.954

423

A₁

174

173

0.995

424

A₂

945

876

0.927

425

A₂

421

406

0.965

426

B₁

735

697

0.948

427

B₂

3223

3072

0.953

428

B₂

1321

1303

0.986

429

B₂

877

857

0.977

430

B₂

582

571

0.982

431

CH₃CCH

propyne

A₁

3487

3334

0.956

432

A₁

3073

2918

0.949

433

A₁

2266

2124

0.937

434

A₁

1409

1382

0.981

435

A₁

954

931

0.976

436

3142

3008

0.957

437

1484

1452

0.979

438

1057

1053

0.997

439

710

633

0.891

440

353

328

0.928

441

CH₃NH₂

methyl amine

3542

3361

0.949

100

442

3104

2961

0.954

100

443

3024

2820

0.932

100

444

1658

1623

0.979

100

445

1507

1473

0.977

100

446

1459

1430

0.980

100

447

1174

1130

0.963

100

448

1086

1044

0.961

100

449

832

780

0.937

100

450

3622

3427

0.946

100

451

3138

2985

0.951

100

452

1526

1485

0.973

100

453

1344

1335

0.994

100

454

973

100

455

298

268

0.900

100

456

C₃H₃N

acrylonitrile

3255

3125

0.960

101

457

3190

3078

0.965

101

458

3160

3042

0.963

101

459

2393

2239

0.936

101

460

1706

1615

0.947

101

461

1448

1416

0.978

101

462

1318

1282

0.973

101

463

1110

1096

0.988

101

464

884

869

0.983

101

465

586

570

0.973

101

466

235

242

1.028

101

467

1015

972

0.958

101

468

1005

954

0.949

101

469

713

683

0.958

101

470

344

362

1.054

101

471

CH₂N₄

1H-Tetrazole

3664

3447

0.941

102

472

3299

3102

0.940

102

473

1545

1441

0.933

102

474

1485

1384

0.932

102

475

1352

1259

0.931

102

476

1295

1159

0.895

102

477

1161

1084

0.934

102

478

1096

1015

0.926

102

479

1087

1002

0.922

102

480

1030

969

0.941

102

481

997

925

0.928

102

482

901

906

1.006

102

483

759

663

0.874

102

484

703

658

0.936

102

485

611

578

0.946

102

486

CH₃PH₂

Methyl phosphine

3153

3000

0.951

103

487

3064

2938

0.959

103

488

2439

2297

0.942

103

489

1477

1450

0.982

103

490

1321

1238

0.937

103

491

1122

1086

0.968

103

492

983

977

0.994

103

493

732

740

1.011

103

494

681

677

0.994

103

495

3146

2992

0.951

103

496

2442

2312

0.947

103

497

1477

1450

0.982

103

498

1032

1017

0.986

103

499

211

207

0.980

103

500

CH₃CHO

Acetaldehyde

3179

3014

0.948

104

501

3062

2923

0.954

104

502

2945

2716

0.922

104

503

1866

1743

0.934

104

504

1466

1433

0.978

104

505

1431

1395

0.975

104

506

1380

1352

0.980

104

507

1138

1114

0.979

104

508

901

867

0.962

104

509

514

509

0.991

104

510

3125

2964

0.948

104

511

1474

1431

0.971

104

512

1145

1102

0.962

104

513

775

764

0.985

104

514

158

150

0.948

104

515

C₂H₄O

Ethylene oxide

A₁

3136

3006

0.959

105

516

A₁

1553

1467

0.945

105

517

A₁

1332

1267

0.951

105

518

A₁

1167

1146

0.982

105

519

A₁

933

857

0.919

105

520

A₂

3216

3063

0.952

105

521

A₂

1174

1050

0.895

105

522

A₂

1062

1020

0.961

105

523

B₁

3229

3065

0.949

105

524

B₁

1188

1146

0.965

105

525

B₁

818

797

0.975

105

526

B₂

3129

3006

0.961

105

527

B₂

1508

1459

0.968

105

528

B₂

1171

1159

0.990

105

529

B₂

926

824

0.890

105

530

CH₃ONO

Methyl nitrite

3194

3037

0.951

106

531

3070

2950

0.961

106

532

1749

1613

0.922

106

533

1496

1454

0.972

106

534

1452

1408

0.970

106

535

1207

1239

1.026

106

536

1070

991

0.926

106

537

914

838

0.917

106

538

768

627

0.817

106

539

380

346

0.911

106

540

3145

2991

0.951

106

541

1490

1438

0.965

106

542

1164

1143

0.982

106

543

370

106

544

226

186

0.821

106

545

C₂H₄S

Thiirane

A₁

3142

3014

0.959

107

546

A₁

1500

1457

0.971

107

547

A₁

658

627

0.953

107

548

B₁

828

824

0.996

107

549

B₂

3140

3013

0.959

107

550

B₂

1080

1051

0.973

107

551

CH₃COF

Acetyl fluoride

3184

3043

0.956

108

552

3068

2955

0.963

108

553

1963

1870

0.952

108

554

1467

1440

0.981

108

555

1402

1378

0.983

108

556

1230

1188

0.966

108

557

1011

1000

0.989

108

558

871

826

0.948

108

559

615

598

0.973

108

560

417

420

1.007

108

561

3138

3004

0.957

108

562

1470

1437

0.977

108

563

1069

1054

0.986

108

564

571

567

0.993

108

565

79i

123

-1.551

108

566

CH₃COCl

Acetyl Chloride

3182

3027

0.951

109

567

3072

2948

0.959

109

568

1937

1818

0.938

109

569

1467

1415

0.965

109

570

1393

1368

0.982

109

571

1126

1108

0.984

109

572

976

956

0.979

109

573

616

604

0.980

109

574

455

445

0.978

109

575

345

348

1.009

109

576

3149

2990

0.949

109

577

1473

1431

0.971

109

578

1051

1032

0.982

109

579

525

518

0.986

109

580

140

166

1.190

109

581

C₂H₆

Ethane

A_1g

3067

2954

0.963

110

582

A_1g

1423

1388

0.975

110

583

A_1g

1019

995

0.976

110

584

A_1u

306

289

0.945

110

585

A_2u

3068

2896

0.944

110

586

A_2u

1405

1379

0.982

110

587

E_g

3121

2969

0.951

110

588

E_g

1508

1468

0.974

110

589

E_g

1221

1190

0.975

110

590

E_u

3144

2985

0.949

110

591

E_u

1510

1469

0.973

110

592

E_u

822

1.001

110

593

C₃H₅

Allyl radical

A₁

3262

3114

0.955

111

594

A₁

3164

3048

0.963

111

595

A₁

1528

1488

0.974

111

596

A₁

1284

1245

0.970

111

597

A₁

1048

1066

1.017

111

598

A₁

432

427

0.988

111

599

A₂

564

549

0.974

111

600

B₁

1020

968

0.949

111

601

B₁

843

802

0.952

111

602

B₁

541

518

0.957

111

603

B₂

3260

3105

0.952

111

604

B₂

3156

3016

0.956

111

605

B₂

1502

1463

0.974

111

606

B₂

1414

1389

0.982

111

607

B₂

1164

1182

1.016

111

608

CH₃COOH

Acetic acid

3805

3583

0.942

112

609

3181

3051

0.959

112

610

3067

2944

0.960

112

611

1876

1788

0.953

112

612

1470

1430

0.973

112

613

1418

1382

0.975

112

614

1346

1264

0.939

112

615

1225

1182

0.965

112

616

1001

989

0.988

112

617

886

847

0.956

112

618

599

657

1.097

112

619

424

112

620

3136

2996

0.955

112

621

1472

1430

0.971

112

622

1067

1048

0.982

112

623

660

642

0.973

112

624

541

534

0.987

112

625

130i

-0.716

112

626

CH₃OCHO

methyl formate

3196

3045

0.953

113

627

3127

2969

0.949

113

628

3078

2943

0.956

113

629

1846

1754

0.950

113

630

1504

1454

0.967

113

631

1479

1445

0.977

113

632

1416

1371

0.968

113

633

1270

1207

0.950

113

634

1208

1166

0.965

113

635

983

925

0.941

113

636

792

767

0.968

113

637

323

318

0.984

113

638

3151

3012

0.956

113

639

1503

1443

0.960

113

640

1185

1168

0.986

113

641

1058

1032

0.975

113

642

336

332

0.989

113

643

205

130

0.635

113

644

C₃H₃NO

Oxazole

3289

3170

0.964

114

645

3275

3144

0.960

114

646

3256

3141

0.965

114

647

1615

1537

0.951

114

648

1562

1504

0.963

114

649

1385

1324

0.956

114

650

1283

1252

0.976

114

651

1204

1139

0.946

114

652

1147

1086

0.947

114

653

1122

1078

0.961

114

654

1098

1046

0.952

114

655

939

899

0.957

114

656

921

854

0.927

114

657

906

907

1.001

114

658

884

830

0.938

114

659

779

750

0.962

114

660

673

647

0.962

114

661

635

607

0.955

114

662

CH₃CHF₂

Ethane, 1,1-difluoro-

3171

3015

0.951

115

663

3110

2975

0.957

115

664

3084

2964

0.961

115

665

1489

1457

0.979

115

666

1448

1413

0.976

115

667

1393

1357

0.974

115

668

1181

1171

0.992

115

669

1162

1140

0.981

115

670

889

868

0.976

115

671

575

569

0.989

115

672

473

468

0.989

115

673

3171

115

674

1490

115

675

1396

1362

0.976

115

676

1174

1135

0.967

115

677

970

942

0.971

115

678

387

115

679

235

115

680

CH₃CH₂Cl

Ethyl chloride

3129

2967

0.948

116

681

3102

2946

0.950

116

682

3054

2881

0.943

116

683

1505

1463

0.972

116

684

1498

1448

0.967

116

685

1414

1385

0.979

116

686

1313

1289

0.981

116

687

1098

1081

0.984

116

688

996

974

0.978

116

689

695

677

0.974

116

690

332

336

1.011

116

691

3167

3014

0.952

116

692

3141

2986

0.951

116

693

1485

1448

0.975

116

694

1277

1251

0.979

116

695

1075

974

0.906

116

696

789

786

0.996

116

697

247

251

1.016

116

698

C₃H₆

Cyclopropane

A₁'

3175

3038

0.957

117

699

A₁'

1530

1479

0.967

117

700

A₁'

1240

1188

0.958

117

701

A₁"

1157

1126

0.973

117

702

A₂'

1090

1070

0.982

117

703

A₂"

3265

3103

0.950

117

704

A₂"

861

854

0.992

117

705

3168

3025

0.955

117

706

1474

1438

0.976

117

707

1055

1029

0.975

117

708

923

866

0.939

117

709

3246

3082

0.949

117

710

1211

1188

0.981

117

711

744

739

0.993

117

712

CH₂CHCH₃

Propene

3248

3090

0.951

118

713

3168

3013

0.951

118

714

3159

2991

0.947

118

715

3137

2954

0.942

118

716

3056

2871

0.939

118

717

1738

1650

0.949

118

718

1497

1470

0.982

118

719

1453

1420

0.977

118

720

1407

1378

0.979

118

721

1330

1297

0.975

118

722

1195

1171

0.980

118

723

946

963

1.018

118

724

938

920

0.981

118

725

430

428

0.995

118

726

3110

2954

0.950

118

727

1484

1443

0.973

118

728

1079

1045

0.968

118

729

1033

991

0.960

118

730

964

912

0.946

118

731

594

578

0.973

118

732

200

174

0.871

118

733

CH₃CH₂OH

Ethanol

3896

3653

0.938

119

734

3147

2984

0.948

119

735

3071

2939

0.957

119

736

3028

2900

0.958

119

737

1535

1490

0.971

119

738

1504

1464

0.973

119

739

1457

1412

0.969

119

740

1400

1371

0.979

119

741

1271

1256

0.988

119

742

1134

1091

0.962

119

743

1052

1028

0.977

119

744

917

888

0.967

119

745

421

417

0.989

119

746

3149

2991

0.950

119

747

3059

2910

0.951

119

748

1486

1446

0.973

119

749

1308

1275

0.975

119

750

1185

1161

0.980

119

751

816

812

0.994

119

752

310

251

0.809

119

753

248

200

0.806

119

754

CH₃OCH₃

Dimethyl ether

A₁

3151

2996

0.951

120

755

A₁

3014

2817

0.935

120

756

A₁

1521

1464

0.962

120

757

A₁

1497

1452

0.970

120

758

A₁

1280

1244

0.972

120

759

A₁

984

928

0.943

120

760

A₁

427

418

0.978

120

761

A₂

3061

2952

0.965

120

762

A₂

1494

1464

0.980

120

763

A₂

1174

1150

0.980

120

764

A₂

204

203

0.996

120

765

B₁

3055

2925

0.957

120

766

B₁

1505

1464

0.973

120

767

B₁

1203

1179

0.980

120

768

B₁

261

242

0.926

120

769

B₂

3150

2996

0.951

120

770

B₂

3006

2817

0.937

120

771

B₂

1505

1464

0.973

120

772

B₂

1464

1452

0.992

120

773

B₂

1239

1227

0.991

120

774

B₂

1140

1102

0.967

120

775

CH₃CH₂SH

ethanethiol

3128

2966

0.948

121

776

3142

2980

0.949

121

777

3125

2967

0.950

121

778

3085

2872

0.931

121

779

3055

2872

0.940

121

780

3116

2930

0.940

121

781

3079

2902

0.942

121

782

2673

2580

0.965

121

783

1508

1453

0.964

121

784

3050

2875

0.943

121

785

2733

2591

0.948

121

786

1497

1453

0.971

121

787

1414

1385

0.979

121

788

1504

1462

0.972

121

789

1495

1452

0.972

121

790

1297

1309

1.009

121

791

1120

1097

0.980

121

792

1484

1437

0.968

121

793

1413

1377

0.975

121

794

1008

978

0.970

121

795

868

870

1.002

121

796

1303

1269

0.974

121

797

1281

1246

0.973

121

798

708

660

0.933

121

799

308

332

1.079

121

800

1121

1093

0.975

121

801

1075

1051

0.978

121

802

3147

2966

0.942

121

803

3124

2930

0.938

121

804

997

970

0.973

121

805

858

867

1.011

121

806

1494

1453

0.973

121

807

1271

1269

0.998

121

808

730

735

1.007

121

809

674

658

0.976

121

810

1042

1049

1.006

121

811

793

745

0.939

121

812

332

319

0.961

121

813

253

121

814

170

121

815

CH₃SCH₃

Dimethyl sulfide

A₁

3166

2997

0.947

122

816

A₁

3064

2925

0.955

122

817

A₁

1491

1447

0.970

122

818

A₁

1364

1337

0.980

122

819

A₁

1052

1030

0.979

122

820

A₁

719

695

0.967

122

821

A₁

266

280

1.051

122

822

A₂

3147

2970

0.944

122

823

A₂

1468

1427

0.972

122

824

A₂

955

946

0.990

122

825

A₂

184

175

0.953

122

826

B₁

3139

2970

0.946

122

827

B₁

1477

1439

0.974

122

828

B₁

989

973

0.984

122

829

B₁

194

183

0.945

122

830

B₂

3167

2999

0.947

122

831

B₂

3068

2919

0.951

122

832

B₂

1483

1442

0.972

122

833

B₂

1339

1315

0.982

122

834

B₂

915

903

0.987

122

835

B₂

770

742

0.964

122

836

CHCCH₂CH₃

1-Butyne

3479

3332

0.958

123

837

3148

2988

0.949

123

838

3074

123

839

3071

123

840

2260

2116

0.936

123

841

1510

1470

0.973

123

842

1481

1446

0.976

123

843

1419

1385

0.976

123

844

1358

1322

0.974

123

845

1101

1070

0.972

123

846

1039

1008

0.970

123

847

861

840

0.976

123

848

717

634

0.885

123

849

531

509

0.959

123

850

208

197

0.944

123

851

3155

2988

0.947

123

852

3106

2939

0.946

123

853

1506

1462

0.970

123

854

1297

1261

0.972

123

855

1113

1090

0.979

123

856

791

782

0.989

123

857

718

630

0.877

123

858

377

344

0.913

123

859

248

213

0.858

123

860

CH₂CCHCH₃

1,2-Butadiene

3153

3061

0.971

124

861

3139

3010

0.959

124

862

3134

2965

0.946

124

863

3054

2905

0.951

124

864

2085

1970

0.945

124

865

1512

1453

0.961

124

866

1480

1437

0.971

124

867

1407

1389

0.987

124

868

1361

1330

0.977

124

869

1157

1132

0.979

124

870

1097

1074

0.979

124

871

894

876

0.980

124

872

889

859

0.966

124

873

581

555

0.955

124

874

209

210

1.006

124

875

3213

3061

0.953

124

876

3115

2965

0.952

124

877

1488

1453

0.976

124

878

1066

1110

1.041

124

879

1024

1011

0.987

124

880

900

842

0.936

124

881

541

523

0.967

124

882

345

322

0.935

124

883

C₄H₆

Cyclobutene

A₁

3198

3060

0.957

125

884

A₁

3068

2935

0.957

125

885

A₁

1657

1570

0.947

125

886

A₁

1489

1450

0.974

125

887

A₁

1229

1276

1.038

125

888

A₁

1146

1186

1.035

125

889

A₁

1009

1113

1.103

125

890

A₁

917

886

0.966

125

891

A₂

3108

2955

0.951

125

892

A₂

1182

1276

1.080

125

893

A₂

1039

1081

1.040

125

894

A₂

944

850

0.900

125

895

A₂

299

325

1.087

125

896

B₁

3120

2955

0.947

125

897

B₁

1106

1074

0.971

125

898

B₁

862

846

0.981

125

899

B₁

627

635

1.013

125

900

B₂

3166

3047

0.962

125

901

B₂

3064

2916

0.952

125

902

B₂

1466

1427

0.974

125

903

B₂

1331

1294

0.973

125

904

B₂

1243

1214

0.977

125

905

B₂

915

888

0.970

125

906

B₂

853

740

0.868

125

907

C₄H₆

Methylenecyclopropane

A₁

3145

3010

0.957

126

908

A₁

3130

3002

0.959

126

909

A₁

1866

1743

0.934

126

910

A₁

1490

1437

0.964

126

911

A₁

1447

1410

0.975

126

912

A₁

1093

1036

0.948

126

913

A₁

1030

1002

0.973

126

914

A₁

772

723

0.937

126

915

A₂

3207

3051

0.952

126

916

A₂

1167

1144

0.980

126

917

A₂

961

937

0.975

126

918

A₂

622

616

0.991

126

919

B₁

3218

3071

0.954

126

920

B₁

1099

1072

0.975

126

921

B₁

958

889

0.928

126

922

B₁

745

748

1.005

126

923

B₁

300

360

1.202

126

924

B₂

3228

3086

0.956

126

925

B₂

3128

2999

0.959

126

926

B₂

1449

1353

0.934

126

927

B₂

1151

1174

1.020

126

928

B₂

1069

1125

1.053

126

929

B₂

918

792

0.863

126

930

B₂

356

290

0.815

126

931

C₄H₆

Bicyclo[1.1.0]butane

A₁

3267

3131

0.958

127

932

A₁

3185

3044

0.956

127

933

A₁

3080

2935

0.953

127

934

A₁

1537

1501

0.976

127

935

A₁

1327

1266

0.954

127

936

A₁

1116

1081

0.968

127

937

A₁

929

839

0.903

127

938

A₁

706

657

0.930

127

939

A₁

439

423

0.963

127

940

A₂

1179

1172

0.994

127

941

A₂

1077

1063

0.987

127

942

A₂

939

909

0.967

127

943

A₂

870

838

0.963

127

944

B₁

3254

3120

0.959

127

945

B₁

1182

1110

0.939

127

946

B₁

1131

1092

0.966

127

947

B₁

1013

980

0.967

127

948

B₁

775

737

0.951

127

949

B₂

3188

3044

0.955

127

950

B₂

3086

2969

0.962

127

951

B₂

1494

1485

0.994

127

952

B₂

1336

1261

0.944

127

953

B₂

1111

1081

0.972

127

954

B₂

951

935

0.983

127

955

CH₃CH₂NH₂

Ethylamine

3513

3345

0.952

128

956

3121

2985

0.957

128

957

3069

2840

0.925

128

958

3048

2860

0.938

128

959

1656

1622

0.980

128

960

1511

1487

0.984

128

961

1493

1465

0.981

128

962

1416

1378

0.973

128

963

1387

1397

1.007

128

964

1159

1016

0.877

128

965

1091

1086

0.995

128

966

903

892

0.988

128

967

847

773

0.912

128

968

408

403

0.988

128

969

3593

3412

0.950

128

970

3129

2924

0.934

128

971

3100

2906

0.937

128

972

1501

1455

0.969

128

973

1389

1238

0.891

128

974

1274

1293

1.015

128

975

1008

1117

1.108

128

976

781

816

1.045

128

977

293

259

0.883

128

978

260

218

0.837

128

979

CH₃CH₂CHO

Propanal

3144

2981

0.948

129

980

3069

2904

0.946

129

981

3048

2895

0.950

129

982

2959

2809

0.949

129

983

1857

1743

0.939

129

984

1501

1460

0.973

129

985

1458

1416

0.972

129

986

1425

1390

0.976

129

987

1409

1376

0.976

129

988

1376

1335

0.970

129

989

1120

1093

0.976

129

990

1007

993

0.986

129

991

875

848

0.969

129

992

674

668

0.991

129

993

258

271

1.049

129

994

3143

2992

0.952

129

995

3075

2942

0.957

129

996

1496

1451

0.970

129

997

1285

1250

0.973

129

998

1155

1118

0.968

129

999

909

892

0.982

129

1000

673

660

0.980

129

1001

236

220

0.931

129

1002

148

135

0.912

129

1003

C₃H₆S

Thietane

3153

2994

0.949

130

1004

3123

2972

0.952

130

1005

3085

2946

0.955

130

1006

3070

2903

0.945

130

1007

1510

1470

0.973

130

1008

1485

1452

0.978

130

1009

1253

1224

0.977

130

1010

1212

1183

0.976

130

1011

987

975

0.988

130

1012

955

933

0.977

130

1013

866

845

0.976

130

1014

713

700

0.981

130

1015

531

529

0.997

130

1016

155

130

1017

3150

2994

0.950

130

1018

3086

2950

0.956

130

1019

1482

1454

0.981

130

1020

1316

1281

0.973

130

1021

1256

1229

0.978

130

1022

1190

1165

0.979

130

1023

1028

1011

0.983

130

1024

1000

986

0.986

130

1025

814

823

1.010

130

1026

708

677

0.957

130

1027

C₃H₈

Propane

A₁

3132

2977

0.951

131

1028

A₁

3061

2962

0.968

131

1029

A₁

3055

2887

0.945

131

1030

A₁

1516

1476

0.974

131

1031

A₁

1495

1462

0.978

131

1032

A₁

1421

1392

0.980

131

1033

A₁

1182

1158

0.980

131

1034

A₁

892

869

0.975

131

1035

A₁

372

369

0.992

131

1036

A₂

3117

2967

0.952

131

1037

A₂

1493

1451

0.972

131

1038

A₂

1318

1278

0.970

131

1039

A₂

913

940

1.030

131

1040

A₂

218

216

0.992

131

1041

B₁

3128

2973

0.951

131

1042

B₁

3085

2968

0.962

131

1043

B₁

1511

1472

0.974

131

1044

B₁

1216

1192

0.981

131

1045

B₁

751

748

0.995

131

1046

B₁

279

268

0.962

131

1047

B₂

3130

2968

0.948

131

1048

B₂

3054

2887

0.945

131

1049

B₂

1499

1464

0.976

131

1050

B₂

1406

1378

0.980

131

1051

B₂

1366

1338

0.979

131

1052

B₂

1077

1054

0.978

131

1053

B₂

934

922

0.987

131

1054

C₃H₇N

Cyclopropylamine

3529

3348

0.949

132

1055

3250

3100

0.954

132

1056

3156

3032

0.961

132

1057

3110

2975

0.956

132

1058

1653

1617

0.978

132

1059

1516

1456

0.961

132

1060

1417

1374

0.970

132

1061

1258

1214

0.965

132

1062

1187

1168

0.984

132

1063

1057

1150

1.088

132

1064

1021

1020

0.999

132

1065

851

989

1.162

132

1066

804

805

1.002

132

1067

771

762

0.989

132

1068

414

408

0.986

132

1069

3610

3412

0.945

132

1070

3238

3100

0.957

132

1071

3152

3023

0.959

132

1072

1457

1424

0.977

132

1073

1265

1104

0.872

132

1074

1195

1045

0.874

132

1075

1131

1026

0.907

132

1076

1068

940

0.880

132

1077

927

884

0.954

132

1078

846

830

0.982

132

1079

406

396

0.976

132

1080

267

254

0.952

132

1081

CH₃CHClCH₃

Propane, 2-chloro-

3158

3005

0.952

133

1082

3140

2955

0.941

133

1083

3115

2927

0.940

133

1084

3065

2878

0.939

133

1085

1510

1472

0.975

133

1086

1496

1454

0.972

133

1087

1422

1390

0.977

133

1088

1294

1270

0.981

133

1089

1193

1163

0.975

133

1090

1088

1065

0.979

133

1091

913

888

0.972

133

1092

646

633

0.980

133

1093

428

418

0.978

133

1094

343

336

0.979

133

1095

280

253

0.903

133

1096

3155

2997

0.950

133

1097

3132

2985

0.953

133

1098

3062

2947

0.963

133

1099

1489

1472

0.989

133

1100

1484

1454

0.980

133

1101

1409

1377

0.977

133

1102

1365

1334

0.977

133

1103

1162

1123

0.966

133

1104

962

972

1.010

133

1105

947

936

0.989

133

1106

327

317

0.970

133

1107

245

276

1.124

133

1108

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3151

2989

0.949

134

1109

A₁

3147

2941

0.934

134

1110

A₁

3049

2911

0.955

134

1111

A₁

1745

1661

0.952

134

1112

A₁

1506

1470

0.976

134

1113

A₁

1448

1416

0.978

134

1114

A₁

1411

1366

0.968

134

1115

A₁

1089

1064

0.977

134

1116

A₁

835

801

0.959

134

1117

A₁

384

383

0.997

134

1118

A₂

3098

2970

0.959

134

1119

A₂

1480

1459

0.986

134

1120

A₂

1022

1076

1.053

134

1121

A₂

718

134

1122

A₂

203

193

0.950

134

1123

B₁

3100

2945

0.950

134

1124

B₁

1499

1444

0.963

134

1125

B₁

1110

1079

0.972

134

1126

B₁

951

890

0.936

134

1127

B₁

440

429

0.975

134

1128

B₁

246

196

0.797

134

1129

B₂

3234

3086

0.954

134

1130

B₂

3146

2980

0.947

134

1131

B₂

3045

2893

0.950

134

1132

B₂

1487

1458

0.980

134

1133

B₂

1416

1381

0.976

134

1134

B₂

1310

1282

0.979

134

1135

B₂

997

1043

1.046

134

1136

B₂

973

974

1.001

134

1137

B₂

446

430

0.965

134

1138

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3160

3033

0.960

135

1139

A₁

3145

2965

0.943

135

1140

A₁

3057

2878

0.941

135

1141

A₁

1757

1669

0.950

135

1142

A₁

1500

1448

0.966

135

1143

A₁

1423

1397

0.982

135

1144

A₁

1294

1261

0.975

135

1145

A₁

1031

986

0.956

135

1146

A₁

884

880

0.995

135

1147

A₁

294

290

0.987

135

1148

A₂

3106

2988

0.962

135

1149

A₂

1485

1464

0.986

135

1150

A₂

1071

1037

0.968

135

1151

A₂

1015

880

0.867

135

1152

A₂

398

396

0.996

135

1153

B₁

3106

2965

0.955

135

1154

B₁

1491

1448

0.971

135

1155

B₁

1067

986

0.924

135

1156

B₁

695

673

0.968

135

1157

B₂

3142

3033

0.965

135

1158

B₂

3125

2965

0.949

135

1159

B₂

3053

2900

0.950

135

1160

B₂

1493

1448

0.970

135

1161

B₂

1445

1420

0.983

135

1162

B₂

1392

1397

1.004

135

1163

B₂

1159

1135

0.979

135

1164

B₂

991

986

0.995

135

1165

B₂

565

583

1.031

135

1166

N(CH₃)₃

Trimethylamine

A₁

3082

2953

0.958

136

1167

A₁

2960

2775

0.937

136

1168

A₁

1506

1459

0.969

136

1169

A₁

1484

1444

0.973

136

1170

A₁

1212

1186

0.978

136

1171

A₁

866

828

0.956

136

1172

A₁

371

367

0.989

136

1173

A₂

3122

2977

0.953

136

1174

A₂

1488

1453

0.976

136

1175

A₂

1067

1046

0.980

136

1176

A₂

216

255

1.179

136

1177

3126

2981

0.954

136

1178

3079

2953

0.959

136

1179

2953

2776

0.940

136

1180

1513

1471

0.972

136

1181

1485

1444

0.972

136

1182

1439

1409

0.979

136

1183

1322

1275

0.964

136

1184

1121

1103

0.984

136

1185

1076

1043

0.969

136

1186

428

424

0.989

136

1187

262

281

1.072

136

1188

CH₃CH(CH₃)CH₃

Isobutane

A₁

3112

2965

0.953

137

1189

A₁

3042

2904

0.954

137

1190

A₁

3031

2880

0.950

137

1191

A₁

1513

1477

0.976

137

1192

A₁

1427

1394

0.977

137

1193

A₁

1213

1177

0.970

137

1194

A₁

819

797

0.973

137

1195

A₁

437

426

0.976

137

1196

A₂

3117

137

1197

A₂

1481

137

1198

A₂

952

137

1199

A₂

180

198

1.098

137

1200

3120

2962

0.949

137

1201

3104

2951

0.951

137

1202

3036

2887

0.951

137

1203

1509

1468

0.973

137

1204

1487

1459

0.981

137

1205

1400

1371

0.979

137

1206

1360

1330

0.978

137

1207

1201

1166

0.971

137

1208

986

961

0.974

137

1209

921

918

0.997

137

1210

363

367

1.010

137

1211

249

280

1.126

137

1212

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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