CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

B2PLYP/6-31G(2df,p)

Scale factor	How many	Source
Molecules	Vibrations
0.955 ± 0.018	121	1134	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.955 ± 0.018

121

1134

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
LiH	Lithium Hydride	1	Σ	1440	1360	0.944	1	1
BeH	beryllium monohydride	1	Σ	2094	1987	0.949	2	2
BH	Boron monohydride	1	Σ	2385	2269	0.951	3	3
C₂	Carbon diatomic	1	Σ_g	1850	1827	0.988	4	4
CN	Cyano radical	1	Σ	2082	2042	0.981	5	5
N₂	Nitrogen diatomic	1	Σ_g	2331	2330	1.000	6	6
		1	Σ_g	1766	1733	0.982	6	7
PN	Phosphorus mononitride	1	Σ	1302	1323	1.016	7	8
P₂	Phosphorus diatomic	1	Σ_g	766	775	1.012	8	9
OH	Hydroxyl radical	1	Σ	3760	3570	0.949	9	10
CO	Carbon monoxide	1	Σ	2158	2143	0.993	10	11
SiO	Silicon monoxide	1	Σ	1223	1230	1.005	11	12
HS	Mercapto radical	1	Σ	2725	2599	0.954	12	13
CS	carbon monosulfide	1	Σ	1271	1272	1.001	13	14
SO	Sulfur monoxide	1	Σ	1117	1138	1.019	14	15
		1	Σ	1081	1054	0.975	14	16
SiS	silicon monosulfide	1	Σ	737	744	1.010	15	17
HF	Hydrogen fluoride	1	Σ	4169	3961	0.950	16	18
CF	Fluoromethylidyne	1	Σ	1349	1286	0.953	17	19
AlF	Aluminum monofluoride	1	Σ	834	793	0.951	18	20
SF	Monosulfur monofluoride	1	Σ	841	829	0.985	19	21
HCl	Hydrogen chloride	1	Σ	3008	2886	0.960	20	22
ClO	Monochlorine monoxide	1	Σ	858	843	0.982	21	23
ClF	Chlorine monofluoride	1	Σ	791	773	0.978	22	24
NaCl	Sodium Chloride	1	Σ	367	361	0.984	23	25
AlCl	Aluminum monochloride	1	Σ	473	478	1.009	24	26
Cl₂	Chlorine diatomic	1	Σ_g	562	554	0.986	25	27
HCN	Hydrogen cyanide	1	Σ	3509	3312	0.944	26	28
		2	Σ	2130	2089	0.981	26	29
		3	Π	788	712	0.904	26	30
HNC	hydrogen isocyanide	1	Σ	3885	3653	0.940	27	31
		2	Σ	2063	2029	0.984	27	32
		3	Π	532	477	0.897	27	33
HCP	Phosphaethyne	1	Σ	3397	3217	0.947	28	34
		2	Σ	1298	1278	0.985	28	35
		3	Π	746	674	0.904	28	36
H₂O	Water	1	A₁	3846	3657	0.951	29	37
		2	A₁	1687	1595	0.946	29	38
		3	B₂	3958	3756	0.949	29	39
HNO	Nitrosyl hydride	1	A'	2911	2684	0.922	30	40
		2	A'	1623	1565	0.965	30	41
		3	A'	1561	1501	0.961	30	42
N₂O	Nitrous oxide	1	Σ	2289	2224	0.972	31	43
		2	Σ	1316	1285	0.976	31	44
		3	Π	609	589	0.967	31	45
H₂S	Hydrogen sulfide	1	A₁	2740	2615	0.954	32	46
		2	A₁	1232	1183	0.960	32	47
		3	B₂	2757	2626	0.952	32	48
HBS	hydrogen boron sulfide	1	Σ	2882	2736	0.949	33	49
		2	Σ	1185	1172	0.990	33	50
OCS	Carbonyl sulfide	1	Σ	2116	2062	0.974	34	51
		2	Σ	876	859	0.981	34	52
		3	Π	537	520	0.969	34	53
SO₂	Sulfur dioxide	1	A₁	1129	1151	1.020	35	54
		2	A₁	508	518	1.019	35	55
		3	B₂	1351	1362	1.008	35	56
SSO	Disulfur monoxide	1	A'	1155	1166	1.010	36	57
		2	A'	671	679	1.012	36	58
		3	A'	374	380	1.017	36	59
HOF	Hypofluorous acid	1	A'	3777	3578	0.947	37	60
		2	A'	1421	1362	0.959	37	61
		3	A'	985	893	0.907	37	62
CF₂	Difluoromethylene	1	A₁	1272	1225	0.963	38	63
		2	A₁	677	667	0.986	38	64
		3	B₂	1170	1114	0.953	38	65
FNO	Nitrosyl fluoride	1	A'	1861	1844	0.991	39	66
		2	A'	814	766	0.941	39	67
		3	A'	547	520	0.951	39	68
F₂O	Difluorine monoxide	1	A₁	1006	928	0.923	40	69
		2	A₁	483	461	0.954	40	70
		3	B₂	908	831	0.915	40	71
HOCl	hypochlorous acid	1	A'	3797	3609	0.951	41	72
		2	A'	1288	1239	0.962	41	73
		3	A'	743	724	0.975	41	74
ClCN	chlorocyanogen	1	Σ	2252	2216	0.984	42	75
		2	Σ	751	744	0.991	42	76
		3	Π	407	378	0.929	42	77
ClNO	Nitrosyl chloride	1	A'	1874	1800	0.961	43	78
		2	A'	606	596	0.983	43	79
		3	A'	338	332	0.981	43	80
OClO	Chlorine dioxide	1	A₁	939	946	1.007	44	81
		2	A₁	432	448	1.036	44	82
		3	B₂	1102	1110	1.008	44	83
NH₃	Ammonia	1	A₁	3500	3337	0.954	45	84
		2	A₁	1119	950	0.849	45	85
		3	E	3625	3444	0.950	45	86
		4	E	1700	1627	0.957	45	87
PH₃	Phosphine	1	A₁	2442	2323	0.951	46	88
		2	A₁	1037	992	0.956	46	89
		3	E	2452	2328	0.950	46	90
		4	E	1162	1118	0.962	46	91
H₂CO	Formaldehyde	1	A₁	2934	2782	0.948	47	92
		2	A₁	1819	1746	0.960	47	93
		3	A₁	1556	1500	0.964	47	94
		4	B₁	1209	1167	0.965	47	95
		5	B₂	2989	2843	0.951	47	96
		6	B₂	1281	1249	0.975	47	97
H₂O₂	Hydrogen peroxide	1	A	3801	3599	0.947	48	98
		2	A	1453	1402	0.965	48	99
		3	A	945	877	0.928	48	100
		4	A	376	371	0.987	48	101
		5	B	3801	3608	0.949	48	102
		6	B	1348	1266	0.939	48	103
H₂CS	Thioformaldehyde	1	A₁	3105	2971	0.957	49	104
		2	A₁	1502	1456	0.969	49	105
		3	A₁	1085	1059	0.976	49	106
		4	B₁	1035	990	0.956	49	107
		5	B₂	3195	3025	0.947	49	108
		6	B₂	1004	991	0.987	49	109
CF₂O	Carbonic difluoride	1	A₁	1987	1928	0.970	50	110
		2	A₁	992	965	0.973	50	111
		3	A₁	589	584	0.992	50	112
		4	B₁	799	774	0.968	50	113
		5	B₂	1295	1249	0.964	50	114
		6	B₂	623	626	1.006	50	115
NF₃	Nitrogen trifluoride	1	A₁	1070	1032	0.964	51	116
		2	A₁	664	647	0.974	51	117
		3	E	949	907	0.956	51	118
		4	E	501	492	0.982	51	119
PF₃	Phosphorus trifluoride	1	A₁	895	892	0.997	52	120
		2	A₁	477	487	1.020	52	121
		3	E	879	860	0.978	52	122
		4	E	337	344	1.021	52	123
ClNO₂	Nitryl chloride	1	A₁	1323	1267	0.958	53	124
		2	A₁	788	793	1.006	53	125
		3	A₁	360	364	1.009	53	126
		4	B₁	664	652	0.982	53	127
		5	B₂	1808	1684	0.932	53	128
		6	B₂	404	408	1.011	53	129
ClF₃	Chlorine trifluoride	1	A₁	749	752	1.004	54	130
		2	A₁	537	529	0.985	54	131
		3	A₁	318	328	1.033	54	132
		4	B₁	326	328	1.007	54	133
		5	B₂	737	702	0.952	54	134
		6	B₂	422	442	1.048	54	135
CCl₂O	Phosgene	1	A₁	1877	1827	0.974	55	136
		2	A₁	571	567	0.992	55	137
		3	A₁	302	285	0.945	55	138
		4	B₁	592	580	0.980	55	139
		5	B₂	834	849	1.018	55	140
		6	B₂	439	440	1.002	55	141
PCl₃	Phosphorus trichloride	1	A₁	516	504	0.977	56	142
		2	A₁	256	252	0.985	56	143
		3	E	504	482	0.956	56	144
		4	E	184	198	1.078	56	145
CH₂NH	Methanimine	1	A'	3471	3263	0.940	57	146
		2	A'	3169	3024	0.954	57	147
		3	A'	3068	2914	0.950	57	148
		4	A'	1707	1638	0.960	57	149
		5	A'	1503	1452	0.966	57	150
		6	A'	1379	1344	0.975	57	151
		7	A'	1077	1058	0.983	57	152
		8	A"	1180	1127	0.955	57	153
		9	A"	1099	1061	0.965	57	154
NH₂OH	hydroxylamine	1	A'	3850	3650	0.948	58	155
		2	A'	3468	3294	0.950	58	156
		3	A'	1683	1605	0.953	58	157
		4	A'	1430	1353	0.946	58	158
		5	A'	1181	1115	0.945	58	159
		6	A'	948	895	0.944	58	160
		7	A"	3554	3359	0.945	58	161
		8	A"	1345	1295	0.962	58	162
		9	A"	393	386	0.983	58	163
CH₂CO	Ketene	1	A₁	3228	3070	0.951	59	164
		2	A₁	2235	2152	0.963	59	165
		3	A₁	1422	1388	0.976	59	166
		4	A₁	1171	1118	0.954	59	167
		5	B₁	597	588	0.985	59	168
		6	B₁	546	528	0.968	59	169
		7	B₂	3330	3166	0.951	59	170
		8	B₂	999	977	0.978	59	171
		9	B₂	449	433	0.964	59	172
HCOOH	Formic acid	1	A'	3760	3570	0.949	60	173
		2	A'	3090	2943	0.952	60	174
		3	A'	1837	1770	0.964	60	175
		4	A'	1423	1387	0.975	60	176
		5	A'	1328	1229	0.926	60	177
		6	A'	1140	1105	0.969	60	178
		7	A'	628	625	0.994	60	179
		8	A"	1071	1033	0.965	60	180
		9	A"	700	638	0.912	60	181
HNO₃	Nitric acid	1	A'	3744	3550	0.948	61	182
		2	A'	1790	1708	0.954	61	183
		3	A'	1356	1331	0.982	61	184
		4	A'	1340	1325	0.989	61	185
		5	A'	916	879	0.960	61	186
		6	A'	663	647	0.976	61	187
		7	A'	587	579	0.986	61	188
		8	A"	783	762	0.973	61	189
		9	A"	514	456	0.887	61	190
CH₃F	Methyl fluoride	1	A₁	3057	2930	0.959	62	191
		2	A₁	1527	1464	0.959	62	192
		3	A₁	1108	1049	0.947	62	193
		4	E	3140	3006	0.957	62	194
		5	E	1518	1467	0.966	62	195
		6	E	1221	1182	0.968	62	196
CH₂F₂	Methane, difluoro-	1	A₁	3066	2948	0.962	63	197
		2	A₁	1563	1508	0.965	63	198
		3	A₁	1148	1111	0.968	63	199
		4	A₁	535	529	0.987	63	200
		5	A₂	1293	1262	0.976	63	201
		6	B₁	3132	3014	0.962	63	202
		7	B₁	1210	1178	0.974	63	203
		8	B₂	1507	1435	0.952	63	204
		9	B₂	1150	1090	0.948	63	205
CHF₃	Methane, trifluoro-	1	A₁	3141	3036	0.967	64	206
		2	A₁	1165	1117	0.959	64	207
		3	A₁	711	700	0.985	64	208
		4	E	1435	1372	0.956	64	209
		5	E	1202	1152	0.958	64	210
		6	E	512	507	0.991	64	211
SiH₃F	monofluorosilane	1	A₁	2284	2206	0.966	65	212
		2	A₁	1027	990	0.964	65	213
		3	A₁	892	872	0.977	65	214
		4	E	2287	2196	0.960	65	215
		5	E	982	956	0.973	65	216
		6	E	740	728	0.984	65	217
CH₃Cl	Methyl chloride	1	A₁	3110	2966	0.954	66	218
		2	A₁	1396	1355	0.970	66	219
		3	A₁	742	732	0.986	66	220
		4	E	3218	3042	0.945	66	221
		5	E	1500	1455	0.970	66	222
		6	E	1039	1015	0.977	66	223
SiH₃Cl	chlorosilane	1	A₁	2288	2201	0.962	67	224
		2	A₁	972	949	0.976	67	225
		3	A₁	549	551	1.003	67	226
		4	E	2300	2195	0.954	67	227
		5	E	975	954	0.978	67	228
		6	E	670	664	0.990	67	229
CH₂Cl₂	Methylene chloride	1	A₁	3152	2999	0.951	68	230
		2	A₁	1478	1467	0.992	68	231
		3	A₁	722	717	0.993	68	232
		4	A₁	284	282	0.993	68	233
		5	A₂	1182	1153	0.975	68	234
		6	B₁	3236	3040	0.940	68	235
		7	B₁	911	898	0.985	68	236
		8	B₂	1302	1268	0.974	68	237
		9	B₂	764	758	0.992	68	238
SiH₂Cl₂	dichlorosilane	1	A₁	2305	2224	0.965	69	239
		2	A₁	976	954	0.978	69	240
		3	A₁	526	527	1.001	69	241
		4	A₁	185	188	1.014	69	242
		5	A₂	725	710	0.979	69	243
		6	B₁	2321	2237	0.964	69	244
		7	B₁	607	602	0.993	69	245
		8	B₂	895	876	0.978	69	246
		9	B₂	589	590	1.002	69	247
CHCl₃	Chloroform	1	A₁	3205	3034	0.947	70	248
		2	A₁	678	680	1.003	70	249
		3	A₁	369	366	0.992	70	250
		4	E	1245	1220	0.979	70	251
		5	E	774	774	1.000	70	252
		6	E	261	260	0.996	70	253
CF₂Cl₂	difluorodichloromethane	1	A₁	1143	1101	0.963	71	254
		2	A₁	674	667	0.989	71	255
		3	A₁	456	458	1.005	71	256
		4	A₁	259	262	1.012	71	257
		5	A₂	322	322	1.000	71	258
		6	B₁	892	902	1.011	71	259
		7	B₁	436	437	1.002	71	260
		8	B₂	1230	1159	0.942	71	261
		9	B₂	436	446	1.024	71	262
SiHCl₃	Trichlorosilane	1	A₁	2342	2261	0.965	72	263
		2	A₁	494	499	1.011	72	264
		3	A₁	251	254	1.013	72	265
		4	E	818	811	0.991	72	266
		5	E	601	600	0.998	72	267
		6	E	172	176	1.021	72	268
N₂H₄	Hydrazine	1	A	3589	3398	0.947	73	269
		2	A	3488	3329	0.954	73	270
		3	A	1705	1642	0.963	73	271
		4	A	1363	1275	0.936	73	272
		5	A	1145	1076	0.940	73	273
		6	A	855	780	0.913	73	274
		7	A	424	377	0.889	73	275
		8	B	3595	3350	0.932	73	276
		9	B	3479	3314	0.953	73	277
		10	B	1693	1628	0.962	73	278
		11	B	1321	1275	0.965	73	279
		12	B	1051	966	0.919	73	280
CH₃CN	Acetonitrile	1	A₁	3089	2954	0.956	74	281
		2	A₁	2312	2267	0.981	74	282
		3	A₁	1424	1385	0.972	74	283
		4	A₁	932	920	0.987	74	284
		5	E	3172	3009	0.948	74	285
		6	E	1492	1448	0.970	74	286
		7	E	1070	1041	0.973	74	287
		8	E	387	362	0.936	74	288
CH₃OH	Methyl alcohol	1	A'	3870	3681	0.951	75	289
		2	A'	3152	3000	0.952	75	290
		3	A'	3023	2844	0.941	75	291
		4	A'	1535	1477	0.962	75	292
		5	A'	1504	1455	0.967	75	293
		6	A'	1402	1345	0.959	75	294
		7	A'	1105	1060	0.959	75	295
		8	A'	1070	1033	0.965	75	296
		9	A"	3075	2960	0.962	75	297
		10	A"	1518	1477	0.973	75	298
		11	A"	1189	1165	0.980	75	299
		12	A"	328	200	0.609	75	300
CHONH₂	formamide	1	A'	3777	3564	0.944	76	301
		2	A'	3631	3439	0.947	76	302
		3	A'	2980	2854	0.958	76	303
		4	A'	1826	1754	0.960	76	304
		5	A'	1624	1577	0.971	76	305
		6	A'	1438	1390	0.967	76	306
		7	A'	1281	1258	0.983	76	307
		8	A'	1056	1046	0.990	76	308
		9	A'	563	581	1.032	76	309
		10	A"	1063	1021	0.961	76	310
		11	A"	651	603	0.926	76	311
		12	A"	98	289	2.946	76	312
CH₃SH	Methanethiol	1	A'	3188	3000	0.941	77	313
		2	A'	3093	2931	0.948	77	314
		3	A'	2730	2597	0.951	77	315
		4	A'	1506	1475	0.979	77	316
		5	A'	1374	1335	0.971	77	317
		6	A'	1109	1074	0.968	77	318
		7	A'	806	803	0.996	77	319
		8	A'	720	708	0.984	77	320
		9	A"	3190	3000	0.940	77	321
		10	A"	1494	1430	0.957	77	322
		11	A"	983	976	0.993	77	323
CH₂CHF	Ethene, fluoro-	1	A'	3312	3115	0.940	78	324
		2	A'	3233	3080	0.953	78	325
		3	A'	3209	3052	0.951	78	326
		4	A'	1728	1654	0.957	78	327
		5	A'	1433	1380	0.963	78	328
		6	A'	1353	1306	0.965	78	329
		7	A'	1196	1156	0.966	78	330
		8	A'	955	929	0.973	78	331
		9	A'	483	483	1.001	78	332
		10	A"	992	940	0.948	78	333
		11	A"	883	863	0.977	78	334
		12	A"	746	711	0.952	78	335
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3238	3070	0.948	79	336
		2	A₁	1799	1728	0.961	79	337
		3	A₁	1424	1360	0.955	79	338
		4	A₁	959	926	0.965	79	339
		5	A₁	560	550	0.982	79	340
		6	A₂	735	714	0.972	79	341
		7	B₁	819	803	0.981	79	342
		8	B₁	658	611	0.928	79	343
		9	B₂	3345	3154	0.943	79	344
		10	B₂	1363	1302	0.955	79	345
		11	B₂	976	955	0.979	79	346
		12	B₂	438	438	0.999	79	347
C₂H₃Cl	Ethene, chloro-	1	A'	3296	3121	0.947	80	348
		2	A'	3255	3086	0.948	80	349
		3	A'	3197	3030	0.948	80	350
		4	A'	1673	1608	0.961	80	351
		5	A'	1417	1368	0.965	80	352
		6	A'	1310	1279	0.976	80	353
		7	A'	1045	1030	0.985	80	354
		8	A'	725	720	0.994	80	355
		9	A'	398	395	0.993	80	356
		10	A"	991	941	0.949	80	357
		11	A"	930	896	0.964	80	358
		12	A"	641	620	0.967	80	359
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3210	3035	0.945	81	360
		2	A₁	1671	1627	0.973	81	361
		3	A₁	1415	1400	0.989	81	362
		4	A₁	609	603	0.990	81	363
		5	A₁	299	299	0.999	81	364
		6	A₂	706	686	0.971	81	365
		7	B₁	903	875	0.969	81	366
		8	B₁	474	460	0.970	81	367
		9	B₂	3313	3130	0.945	81	368
		10	B₂	1107	1095	0.989	81	369
		11	B₂	797	800	1.004	81	370
		12	B₂	375	372	0.991	81	371
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3265	3077	0.942	82	372
		2	A₁	1659	1587	0.957	82	373
		3	A₁	1217	1179	0.969	82	374
		4	A₁	727	711	0.978	82	375
		5	A₁	167	173	1.035	82	376
		6	A₂	907	876	0.966	82	377
		7	A₂	421	406	0.965	82	378
		8	B₁	722	697	0.965	82	379
		9	B₂	3244	3072	0.947	82	380
		10	B₂	1322	1303	0.986	82	381
		11	B₂	865	857	0.990	82	382
		12	B₂	578	571	0.987	82	383
B₂Cl₄	Diboron tetrachloride	1	A₁	1142	1122	0.983	83	384
		2	A₁	404	401	0.992	83	385
		3	A₁	171	176	1.026	83	386
		5	B₂	732	728	0.994	83	387
		6	B₂	289	289	1.000	83	388
		7	E	920	917	0.997	83	389
		8	E	495	512	1.034	83	390
		9	E	96	104	1.086	83	391
CH₃CCH	propyne	1	A₁	3531	3334	0.944	84	392
		2	A₁	3070	2918	0.950	84	393
		3	A₁	2215	2124	0.959	84	394
		4	A₁	1428	1382	0.968	84	395
		5	A₁	948	931	0.982	84	396
		6	E	3142	3008	0.957	84	397
		7	E	1498	1452	0.969	84	398
		8	E	1065	1053	0.988	84	399
		9	E	612	633	1.034	84	400
		10	E	330	328	0.993	84	401
CH₃NH₂	methyl amine	1	A'	3529	3361	0.952	85	402
		2	A'	3105	2961	0.954	85	403
		3	A'	3012	2820	0.936	85	404
		4	A'	1681	1623	0.965	85	405
		5	A'	1519	1473	0.969	85	406
		6	A'	1477	1430	0.968	85	407
		7	A'	1195	1130	0.945	85	408
		8	A'	1076	1044	0.970	85	409
		9	A'	874	780	0.893	85	410
		10	A"	3611	3427	0.949	85	411
		11	A"	3145	2985	0.949	85	412
		12	A"	1539	1485	0.965	85	413
		13	A"	1370	1335	0.975	85	414
		14	A"	987			85	415
		15	A"	320	268	0.838	85	416
C₃H₃N	acrylonitrile	1	A'	3295	3125	0.948	86	417
		2	A'	3220	3078	0.956	86	418
		3	A'	3197	3042	0.952	86	419
		4	A'	2281	2239	0.981	86	420
		5	A'	1679	1615	0.962	86	421
		6	A'	1456	1416	0.973	86	422
		7	A'	1327	1282	0.966	86	423
		8	A'	1113	1096	0.985	86	424
		9	A'	884	869	0.983	86	425
		10	A'	575	570	0.991	86	426
		11	A'	237	242	1.020	86	427
		12	A"	1022	972	0.951	86	428
		13	A"	992	954	0.962	86	429
		14	A"	719	683	0.950	86	430
		15	A"	358	362	1.010	86	431
CH₂N₄	1H-Tetrazole	1	A'	3688	3447	0.935	87	432
		2	A'	3320	3102	0.934	87	433
		3	A'	1501	1441	0.960	87	434
		4	A'	1462	1384	0.947	87	435
		5	A'	1271	1259	0.991	87	436
		6	A'	1262	1159	0.918	87	437
		7	A'	1154	1084	0.939	87	438
		8	A'	1071	1015	0.948	87	439
		9	A'	1059	1002	0.946	87	440
		10	A'	1012	969	0.957	87	441
		11	A'	969	925	0.955	87	442
		12	A"	867	906	1.045	87	443
		13	A"	741	663	0.894	87	444
		14	A"	695	658	0.947	87	445
		15	A"	588	578	0.984	87	446
CH₃PH₂	Methyl phosphine	1	A'	3180	3000	0.943	88	447
		2	A'	3083	2938	0.953	88	448
		3	A'	2427	2297	0.946	88	449
		4	A'	1493	1450	0.971	88	450
		5	A'	1342	1238	0.922	88	451
		6	A'	1139	1086	0.953	88	452
		7	A'	1008	977	0.970	88	453
		8	A'	747	740	0.991	88	454
		9	A'	686	677	0.987	88	455
		10	A"	3166	2992	0.945	88	456
		11	A"	2434	2312	0.950	88	457
		12	A"	1498	1450	0.968	88	458
		13	A"	1049	1017	0.970	88	459
		15	A"	240	207	0.861	88	460
CH₃CHO	Acetaldehyde	1	A'	3188	3014	0.945	89	461
		2	A'	3065	2923	0.954	89	462
		3	A'	2916	2716	0.931	89	463
		4	A'	1818	1743	0.959	89	464
		5	A'	1478	1433	0.969	89	465
		6	A'	1440	1395	0.969	89	466
		7	A'	1390	1352	0.973	89	467
		8	A'	1136	1114	0.980	89	468
		9	A'	895	867	0.969	89	469
		10	A'	502	509	1.013	89	470
		11	A"	3133	2964	0.946	89	471
		12	A"	1490	1431	0.960	89	472
		13	A"	1146	1102	0.962	89	473
		14	A"	780	764	0.979	89	474
		15	A"	168	150	0.893	89	475
C₂H₄O	Ethylene oxide	1	A₁	3131	3006	0.960	90	476
		2	A₁	1556	1467	0.943	90	477
		3	A₁	1316	1267	0.963	90	478
		4	A₁	1163	1146	0.985	90	479
		5	A₁	907	857	0.945	90	480
		6	A₂	3210	3063	0.954	90	481
		7	A₂	1185	1050	0.886	90	482
		8	A₂	1055	1020	0.967	90	483
		9	B₁	3226	3065	0.950	90	484
		10	B₁	1179	1146	0.972	90	485
		11	B₁	821	797	0.971	90	486
		12	B₂	3123	3006	0.962	90	487
		13	B₂	1520	1459	0.960	90	488
		14	B₂	1164	1159	0.995	90	489
		15	B₂	861	824	0.957	90	490
CH₃ONO	Methyl nitrite	1	A'	3210	3037	0.946	91	491
		2	A'	3082	2950	0.957	91	492
		3	A'	1644	1613	0.981	91	493
		4	A'	1507	1454	0.965	91	494
		5	A'	1454	1408	0.968	91	495
		6	A'	1197	1239	1.035	91	496
		7	A'	1021	991	0.971	91	497
		8	A'	874	838	0.959	91	498
		9	A'	681	627	0.921	91	499
		10	A'	360	346	0.962	91	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

LiH

Lithium Hydride

1440

1360

0.944

BeH

beryllium monohydride

2094

1987

0.949

Boron monohydride

2385

2269

0.951

C₂

Carbon diatomic

Σ_g

1850

1827

0.988

Cyano radical

2082

2042

0.981

N₂

Nitrogen diatomic

Σ_g

2331

2330

1.000

Σ_g

1766

1733

0.982

Phosphorus mononitride

1302

1323

1.016

P₂

Phosphorus diatomic

Σ_g

766

775

1.012

Hydroxyl radical

3760

3570

0.949

Carbon monoxide

2158

2143

0.993

SiO

Silicon monoxide

1223

1230

1.005

Mercapto radical

2725

2599

0.954

carbon monosulfide

1271

1272

1.001

Sulfur monoxide

1117

1138

1.019

1081

1054

0.975

SiS

silicon monosulfide

737

744

1.010

Hydrogen fluoride

4169

3961

0.950

Fluoromethylidyne

1349

1286

0.953

AlF

Aluminum monofluoride

834

793

0.951

Monosulfur monofluoride

841

829

0.985

HCl

Hydrogen chloride

3008

2886

0.960

ClO

Monochlorine monoxide

858

843

0.982

ClF

Chlorine monofluoride

791

773

0.978

NaCl

Sodium Chloride

367

361

0.984

AlCl

Aluminum monochloride

473

478

1.009

Cl₂

Chlorine diatomic

Σ_g

562

554

0.986

HCN

Hydrogen cyanide

3509

3312

0.944

2130

2089

0.981

788

712

0.904

HNC

hydrogen isocyanide

3885

3653

0.940

2063

2029

0.984

532

477

0.897

HCP

Phosphaethyne

3397

3217

0.947

1298

1278

0.985

746

674

0.904

H₂O

Water

A₁

3846

3657

0.951

A₁

1687

1595

0.946

B₂

3958

3756

0.949

HNO

Nitrosyl hydride

2911

2684

0.922

1623

1565

0.965

1561

1501

0.961

N₂O

Nitrous oxide

2289

2224

0.972

1316

1285

0.976

609

589

0.967

H₂S

Hydrogen sulfide

A₁

2740

2615

0.954

A₁

1232

1183

0.960

B₂

2757

2626

0.952

HBS

hydrogen boron sulfide

2882

2736

0.949

1185

1172

0.990

OCS

Carbonyl sulfide

2116

2062

0.974

876

859

0.981

537

520

0.969

SO₂

Sulfur dioxide

A₁

1129

1151

1.020

A₁

508

518

1.019

B₂

1351

1362

1.008

SSO

Disulfur monoxide

1155

1166

1.010

671

679

1.012

374

380

1.017

HOF

Hypofluorous acid

3777

3578

0.947

1421

1362

0.959

985

893

0.907

CF₂

Difluoromethylene

A₁

1272

1225

0.963

A₁

677

667

0.986

B₂

1170

1114

0.953

FNO

Nitrosyl fluoride

1861

1844

0.991

814

766

0.941

547

520

0.951

F₂O

Difluorine monoxide

A₁

1006

928

0.923

A₁

483

461

0.954

B₂

908

831

0.915

HOCl

hypochlorous acid

3797

3609

0.951

1288

1239

0.962

743

724

0.975

ClCN

chlorocyanogen

2252

2216

0.984

751

744

0.991

407

378

0.929

ClNO

Nitrosyl chloride

1874

1800

0.961

606

596

0.983

338

332

0.981

OClO

Chlorine dioxide

A₁

939

946

1.007

A₁

432

448

1.036

B₂

1102

1110

1.008

NH₃

Ammonia

A₁

3500

3337

0.954

A₁

1119

950

0.849

3625

3444

0.950

1700

1627

0.957

PH₃

Phosphine

A₁

2442

2323

0.951

A₁

1037

992

0.956

2452

2328

0.950

1162

1118

0.962

H₂CO

Formaldehyde

A₁

2934

2782

0.948

A₁

1819

1746

0.960

A₁

1556

1500

0.964

B₁

1209

1167

0.965

B₂

2989

2843

0.951

B₂

1281

1249

0.975

H₂O₂

Hydrogen peroxide

3801

3599

0.947

1453

1402

0.965

945

877

0.928

100

376

371

0.987

101

3801

3608

0.949

102

1348

1266

0.939

103

H₂CS

Thioformaldehyde

A₁

3105

2971

0.957

104

A₁

1502

1456

0.969

105

A₁

1085

1059

0.976

106

B₁

1035

990

0.956

107

B₂

3195

3025

0.947

108

B₂

1004

991

0.987

109

CF₂O

Carbonic difluoride

A₁

1987

1928

0.970

110

A₁

992

965

0.973

111

A₁

589

584

0.992

112

B₁

799

774

0.968

113

B₂

1295

1249

0.964

114

B₂

623

626

1.006

115

NF₃

Nitrogen trifluoride

A₁

1070

1032

0.964

116

A₁

664

647

0.974

117

949

907

0.956

118

501

492

0.982

119

PF₃

Phosphorus trifluoride

A₁

895

892

0.997

120

A₁

477

487

1.020

121

879

860

0.978

122

337

344

1.021

123

ClNO₂

Nitryl chloride

A₁

1323

1267

0.958

124

A₁

788

793

1.006

125

A₁

360

364

1.009

126

B₁

664

652

0.982

127

B₂

1808

1684

0.932

128

B₂

404

408

1.011

129

ClF₃

Chlorine trifluoride

A₁

749

752

1.004

130

A₁

537

529

0.985

131

A₁

318

328

1.033

132

B₁

326

328

1.007

133

B₂

737

702

0.952

134

B₂

422

442

1.048

135

CCl₂O

Phosgene

A₁

1877

1827

0.974

136

A₁

571

567

0.992

137

A₁

302

285

0.945

138

B₁

592

580

0.980

139

B₂

834

849

1.018

140

B₂

439

440

1.002

141

PCl₃

Phosphorus trichloride

A₁

516

504

0.977

142

A₁

256

252

0.985

143

504

482

0.956

144

184

198

1.078

145

CH₂NH

Methanimine

3471

3263

0.940

146

3169

3024

0.954

147

3068

2914

0.950

148

1707

1638

0.960

149

1503

1452

0.966

150

1379

1344

0.975

151

1077

1058

0.983

152

1180

1127

0.955

153

1099

1061

0.965

154

NH₂OH

hydroxylamine

3850

3650

0.948

155

3468

3294

0.950

156

1683

1605

0.953

157

1430

1353

0.946

158

1181

1115

0.945

159

948

895

0.944

160

3554

3359

0.945

161

1345

1295

0.962

162

393

386

0.983

163

CH₂CO

Ketene

A₁

3228

3070

0.951

164

A₁

2235

2152

0.963

165

A₁

1422

1388

0.976

166

A₁

1171

1118

0.954

167

B₁

597

588

0.985

168

B₁

546

528

0.968

169

B₂

3330

3166

0.951

170

B₂

999

977

0.978

171

B₂

449

433

0.964

172

HCOOH

Formic acid

3760

3570

0.949

173

3090

2943

0.952

174

1837

1770

0.964

175

1423

1387

0.975

176

1328

1229

0.926

177

1140

1105

0.969

178

628

625

0.994

179

1071

1033

0.965

180

700

638

0.912

181

HNO₃

Nitric acid

3744

3550

0.948

182

1790

1708

0.954

183

1356

1331

0.982

184

1340

1325

0.989

185

916

879

0.960

186

663

647

0.976

187

587

579

0.986

188

783

762

0.973

189

514

456

0.887

190

CH₃F

Methyl fluoride

A₁

3057

2930

0.959

191

A₁

1527

1464

0.959

192

A₁

1108

1049

0.947

193

3140

3006

0.957

194

1518

1467

0.966

195

1221

1182

0.968

196

CH₂F₂

Methane, difluoro-

A₁

3066

2948

0.962

197

A₁

1563

1508

0.965

198

A₁

1148

1111

0.968

199

A₁

535

529

0.987

200

A₂

1293

1262

0.976

201

B₁

3132

3014

0.962

202

B₁

1210

1178

0.974

203

B₂

1507

1435

0.952

204

B₂

1150

1090

0.948

205

CHF₃

Methane, trifluoro-

A₁

3141

3036

0.967

206

A₁

1165

1117

0.959

207

A₁

711

700

0.985

208

1435

1372

0.956

209

1202

1152

0.958

210

512

507

0.991

211

SiH₃F

monofluorosilane

A₁

2284

2206

0.966

212

A₁

1027

990

0.964

213

A₁

892

872

0.977

214

2287

2196

0.960

215

982

956

0.973

216

740

728

0.984

217

CH₃Cl

Methyl chloride

A₁

3110

2966

0.954

218

A₁

1396

1355

0.970

219

A₁

742

732

0.986

220

3218

3042

0.945

221

1500

1455

0.970

222

1039

1015

0.977

223

SiH₃Cl

chlorosilane

A₁

2288

2201

0.962

224

A₁

972

949

0.976

225

A₁

549

551

1.003

226

2300

2195

0.954

227

975

954

0.978

228

670

664

0.990

229

CH₂Cl₂

Methylene chloride

A₁

3152

2999

0.951

230

A₁

1478

1467

0.992

231

A₁

722

717

0.993

232

A₁

284

282

0.993

233

A₂

1182

1153

0.975

234

B₁

3236

3040

0.940

235

B₁

911

898

0.985

236

B₂

1302

1268

0.974

237

B₂

764

758

0.992

238

SiH₂Cl₂

dichlorosilane

A₁

2305

2224

0.965

239

A₁

976

954

0.978

240

A₁

526

527

1.001

241

A₁

185

188

1.014

242

A₂

725

710

0.979

243

B₁

2321

2237

0.964

244

B₁

607

602

0.993

245

B₂

895

876

0.978

246

B₂

589

590

1.002

247

CHCl₃

Chloroform

A₁

3205

3034

0.947

248

A₁

678

680

1.003

249

A₁

369

366

0.992

250

1245

1220

0.979

251

774

1.000

252

261

260

0.996

253

CF₂Cl₂

difluorodichloromethane

A₁

1143

1101

0.963

254

A₁

674

667

0.989

255

A₁

456

458

1.005

256

A₁

259

262

1.012

257

A₂

322

1.000

258

B₁

892

902

1.011

259

B₁

436

437

1.002

260

B₂

1230

1159

0.942

261

B₂

436

446

1.024

262

SiHCl₃

Trichlorosilane

A₁

2342

2261

0.965

263

A₁

494

499

1.011

264

A₁

251

254

1.013

265

818

811

0.991

266

601

600

0.998

267

172

176

1.021

268

N₂H₄

Hydrazine

3589

3398

0.947

269

3488

3329

0.954

270

1705

1642

0.963

271

1363

1275

0.936

272

1145

1076

0.940

273

855

780

0.913

274

424

377

0.889

275

3595

3350

0.932

276

3479

3314

0.953

277

1693

1628

0.962

278

1321

1275

0.965

279

1051

966

0.919

280

CH₃CN

Acetonitrile

A₁

3089

2954

0.956

281

A₁

2312

2267

0.981

282

A₁

1424

1385

0.972

283

A₁

932

920

0.987

284

3172

3009

0.948

285

1492

1448

0.970

286

1070

1041

0.973

287

387

362

0.936

288

CH₃OH

Methyl alcohol

3870

3681

0.951

289

3152

3000

0.952

290

3023

2844

0.941

291

1535

1477

0.962

292

1504

1455

0.967

293

1402

1345

0.959

294

1105

1060

0.959

295

1070

1033

0.965

296

3075

2960

0.962

297

1518

1477

0.973

298

1189

1165

0.980

299

328

200

0.609

300

CHONH₂

formamide

3777

3564

0.944

301

3631

3439

0.947

302

2980

2854

0.958

303

1826

1754

0.960

304

1624

1577

0.971

305

1438

1390

0.967

306

1281

1258

0.983

307

1056

1046

0.990

308

563

581

1.032

309

1063

1021

0.961

310

651

603

0.926

311

289

2.946

312

CH₃SH

Methanethiol

3188

3000

0.941

313

3093

2931

0.948

314

2730

2597

0.951

315

1506

1475

0.979

316

1374

1335

0.971

317

1109

1074

0.968

318

806

803

0.996

319

720

708

0.984

320

3190

3000

0.940

321

1494

1430

0.957

322

983

976

0.993

323

CH₂CHF

Ethene, fluoro-

3312

3115

0.940

324

3233

3080

0.953

325

3209

3052

0.951

326

1728

1654

0.957

327

1433

1380

0.963

328

1353

1306

0.965

329

1196

1156

0.966

330

955

929

0.973

331

483

1.001

332

992

940

0.948

333

883

863

0.977

334

746

711

0.952

335

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3238

3070

0.948

336

A₁

1799

1728

0.961

337

A₁

1424

1360

0.955

338

A₁

959

926

0.965

339

A₁

560

550

0.982

340

A₂

735

714

0.972

341

B₁

819

803

0.981

342

B₁

658

611

0.928

343

B₂

3345

3154

0.943

344

B₂

1363

1302

0.955

345

B₂

976

955

0.979

346

B₂

438

0.999

347

C₂H₃Cl

Ethene, chloro-

3296

3121

0.947

348

3255

3086

0.948

349

3197

3030

0.948

350

1673

1608

0.961

351

1417

1368

0.965

352

1310

1279

0.976

353

1045

1030

0.985

354

725

720

0.994

355

398

395

0.993

356

991

941

0.949

357

930

896

0.964

358

641

620

0.967

359

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3210

3035

0.945

360

A₁

1671

1627

0.973

361

A₁

1415

1400

0.989

362

A₁

609

603

0.990

363

A₁

299

0.999

364

A₂

706

686

0.971

365

B₁

903

875

0.969

366

B₁

474

460

0.970

367

B₂

3313

3130

0.945

368

B₂

1107

1095

0.989

369

B₂

797

800

1.004

370

B₂

375

372

0.991

371

CHClCHCl

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

A₁

3265

3077

0.942

372

A₁

1659

1587

0.957

373

A₁

1217

1179

0.969

374

A₁

727

711

0.978

375

A₁

167

173

1.035

376

A₂

907

876

0.966

377

A₂

421

406

0.965

378

B₁

722

697

0.965

379

B₂

3244

3072

0.947

380

B₂

1322

1303

0.986

381

B₂

865

857

0.990

382

B₂

578

571

0.987

383

B₂Cl₄

Diboron tetrachloride

A₁

1142

1122

0.983

384

A₁

404

401

0.992

385

A₁

171

176

1.026

386

B₂

732

728

0.994

387

B₂

289

1.000

388

920

917

0.997

389

495

512

1.034

390

104

1.086

391

CH₃CCH

propyne

A₁

3531

3334

0.944

392

A₁

3070

2918

0.950

393

A₁

2215

2124

0.959

394

A₁

1428

1382

0.968

395

A₁

948

931

0.982

396

3142

3008

0.957

397

1498

1452

0.969

398

1065

1053

0.988

399

612

633

1.034

400

330

328

0.993

401

CH₃NH₂

methyl amine

3529

3361

0.952

402

3105

2961

0.954

403

3012

2820

0.936

404

1681

1623

0.965

405

1519

1473

0.969

406

1477

1430

0.968

407

1195

1130

0.945

408

1076

1044

0.970

409

874

780

0.893

410

3611

3427

0.949

411

3145

2985

0.949

412

1539

1485

0.965

413

1370

1335

0.975

414

987

415

320

268

0.838

416

C₃H₃N

acrylonitrile

3295

3125

0.948

417

3220

3078

0.956

418

3197

3042

0.952

419

2281

2239

0.981

420

1679

1615

0.962

421

1456

1416

0.973

422

1327

1282

0.966

423

1113

1096

0.985

424

884

869

0.983

425

575

570

0.991

426

237

242

1.020

427

1022

972

0.951

428

992

954

0.962

429

719

683

0.950

430

358

362

1.010

431

CH₂N₄

1H-Tetrazole

3688

3447

0.935

432

3320

3102

0.934

433

1501

1441

0.960

434

1462

1384

0.947

435

1271

1259

0.991

436

1262

1159

0.918

437

1154

1084

0.939

438

1071

1015

0.948

439

1059

1002

0.946

440

1012

969

0.957

441

969

925

0.955

442

867

906

1.045

443

741

663

0.894

444

695

658

0.947

445

588

578

0.984

446

CH₃PH₂

Methyl phosphine

3180

3000

0.943

447

3083

2938

0.953

448

2427

2297

0.946

449

1493

1450

0.971

450

1342

1238

0.922

451

1139

1086

0.953

452

1008

977

0.970

453

747

740

0.991

454

686

677

0.987

455

3166

2992

0.945

456

2434

2312

0.950

457

1498

1450

0.968

458

1049

1017

0.970

459

240

207

0.861

460

CH₃CHO

Acetaldehyde

3188

3014

0.945

461

3065

2923

0.954

462

2916

2716

0.931

463

1818

1743

0.959

464

1478

1433

0.969

465

1440

1395

0.969

466

1390

1352

0.973

467

1136

1114

0.980

468

895

867

0.969

469

502

509

1.013

470

3133

2964

0.946

471

1490

1431

0.960

472

1146

1102

0.962

473

780

764

0.979

474

168

150

0.893

475

C₂H₄O

Ethylene oxide

A₁

3131

3006

0.960

476

A₁

1556

1467

0.943

477

A₁

1316

1267

0.963

478

A₁

1163

1146

0.985

479

A₁

907

857

0.945

480

A₂

3210

3063

0.954

481

A₂

1185

1050

0.886

482

A₂

1055

1020

0.967

483

B₁

3226

3065

0.950

484

B₁

1179

1146

0.972

485

B₁

821

797

0.971

486

B₂

3123

3006

0.962

487

B₂

1520

1459

0.960

488

B₂

1164

1159

0.995

489

B₂

861

824

0.957

490

CH₃ONO

Methyl nitrite

3210

3037

0.946

491

3082

2950

0.957

492

1644

1613

0.981

493

1507

1454

0.965

494

1454

1408

0.968

495

1197

1239

1.035

496

1021

991

0.971

497

874

838

0.959

498

681

627

0.921

499

360

346

0.962

500

3163

2991

0.946

501

1493

1438

0.963

502

1171

1143

0.975

503

377

504

195

186

0.954

505

C₂H₄S

Thiirane

A₁

3166

3014

0.952

506

A₁

1506

1457

0.967

507

A₁

641

627

0.978

508

B₁

838

824

0.984

509

B₂

3164

3013

0.952

510

B₂

1083

1051

0.971

511

CH₃COF

Acetyl fluoride

3213

3043

0.947

512

3093

2955

0.955

513

1915

1870

0.977

514

1485

1440

0.970

515

1414

1378

0.975

516

1234

1188

0.962

517

1019

1000

0.982

518

861

826

0.959

519

604

598

0.991

520

410

420

1.025

521

3167

3004

0.948

522

1493

1437

0.963

523

1079

1054

0.977

524

576

567

0.984

525

133

123

0.922

526

CH₃COCl

Acetyl Chloride

3199

3027

0.946

527

3091

2948

0.954

528

1898

1818

0.958

529

1478

1415

0.957

530

1401

1368

0.977

531

1121

1108

0.988

532

967

956

0.989

533

600

604

1.007

534

434

445

1.026

535

343

348

1.016

536

3175

2990

0.942

537

1483

1431

0.965

538

1054

1032

0.979

539

522

518

0.993

540

145

166

1.146

541

CH₃COOH

Acetic acid

3779

3583

0.948

542

3211

3051

0.950

543

3092

2944

0.952

544

1845

1788

0.969

545

1488

1430

0.961

546

1424

1382

0.971

547

1360

1264

0.929

548

1219

1182

0.970

549

1006

989

0.983

550

870

847

0.973

551

584

657

1.126

552

418

553

3165

2996

0.947

554

1494

1430

0.957

555

1076

1048

0.974

556

684

642

0.939

557

551

534

0.969

558

1.161

559

CH₃OCHO

methyl formate

3206

3045

0.950

560

3090

2969

0.961

561

3080

2943

0.955

562

1813

1754

0.967

563

1515

1454

0.960

564

1483

1445

0.974

565

1413

1371

0.970

566

1245

1207

0.969

567

1199

1166

0.973

568

954

925

0.970

569

779

767

0.985

570

305

318

1.043

571

3174

3012

0.949

572

1503

1443

0.960

573

1191

1168

0.980

574

1055

1032

0.979

575

350

332

0.950

576

128

130

1.017

577

C₃H₃NO

Oxazole

3334

3170

0.951

578

3310

3144

0.950

579

3299

3141

0.952

580

1574

1537

0.976

581

1536

1504

0.979

582

1363

1324

0.971

583

1283

1252

0.976

584

1181

1139

0.964

585

1132

1086

0.960

586

1112

1078

0.969

587

1083

1046

0.965

588

928

899

0.969

589

916

854

0.932

590

871

907

1.041

591

848

830

0.979

592

771

750

0.972

593

670

647

0.966

594

632

607

0.961

595

CH₃CHF₂

Ethane, 1,1-difluoro-

3183

3015

0.947

596

3090

2975

0.963

597

3084

2964

0.961

598

1503

1457

0.970

599

1452

1413

0.973

600

1407

1357

0.965

601

1184

1171

0.989

602

1159

1140

0.984

603

884

868

0.982

604

574

569

0.991

605

468

1.001

606

3180

607

1506

608

1426

1362

0.955

609

1182

1135

0.960

610

976

942

0.965

611

378

612

239

613

CH₃CH₂Cl

Ethyl chloride

3154

2967

0.941

614

3120

2946

0.944

615

3075

2881

0.937

616

1519

1463

0.963

617

1507

1448

0.961

618

1426

1385

0.971

619

1329

1289

0.970

620

1098

1081

0.984

621

994

974

0.980

622

683

677

0.991

623

333

336

1.009

624

3190

3014

0.945

625

3165

2986

0.943

626

1503

1448

0.963

627

1286

1251

0.973

628

1087

974

0.896

629

793

786

0.991

630

264

251

0.952

631

CH₂CHCH₃

Propene

3263

3090

0.947

100

632

3180

3013

0.948

100

633

3170

2991

0.943

100

634

3145

2954

0.939

100

635

3056

2871

0.939

100

636

1720

1650

0.959

100

637

1512

1470

0.972

100

638

1465

1420

0.970

100

639

1420

1378

0.970

100

640

1336

1297

0.971

100

641

1200

1171

0.976

100

642

950

963

1.013

100

643

937

920

0.982

100

644

423

428

1.012

100

645

3115

2954

0.948

100

646

1500

1443

0.962

100

647

1080

1045

0.968

100

648

1044

991

0.949

100

649

948

912

0.962

100

650

595

578

0.972

100

651

212

174

0.820

100

652

CH₃CH₂OH

Ethanol

3866

3653

0.945

101

653

3159

2984

0.945

101

654

3077

2939

0.955

101

655

3010

2900

0.963

101

656

1550

1490

0.961

101

657

1520

1464

0.963

101

658

1476

1412

0.956

101

659

1415

1371

0.969

101

660

1289

1256

0.975

101

661

1127

1091

0.968

101

662

1047

1028

0.981

101

663

914

888

0.972

101

664

415

417

1.002

101

665

3163

2991

0.946

101

666

3042

2910

0.957

101

667

1502

1446

0.963

101

668

1310

1275

0.973

101

669

1196

1161

0.971

101

670

825

812

0.985

101

671

291

251

0.864

101

672

245

200

0.817

101

673

CH₃OCH₃

Dimethyl ether

A₁

3155

2996

0.950

102

674

A₁

3010

2817

0.936

102

675

A₁

1540

1464

0.951

102

676

A₁

1510

1452

0.962

102

677

A₁

1286

1244

0.967

102

678

A₁

964

928

0.963

102

679

A₁

420

418

0.996

102

680

A₂

3057

2952

0.966

102

681

A₂

1501

1464

0.975

102

682

A₂

1179

1150

0.975

102

683

A₂

221

203

0.919

102

684

B₁

3052

2925

0.958

102

685

B₁

1511

1464

0.969

102

686

B₁

1214

1179

0.971

102

687

B₁

257

242

0.942

102

688

B₂

3153

2996

0.950

102

689

B₂

2998

2817

0.939

102

690

B₂

1519

1464

0.964

102

691

B₂

1477

1452

0.983

102

692

B₂

1219

1227

1.007

102

693

B₂

1140

1102

0.967

102

694

CH₃CH₂SH

ethanethiol

3153

2966

0.941

103

695

3168

2980

0.941

103

696

3145

2967

0.943

103

697

3097

2872

0.927

103

698

3075

2872

0.934

103

699

3138

2930

0.934

103

700

3096

2902

0.937

103

701

2724

2580

0.947

103

702

1522

1453

0.955

103

703

3067

2875

0.937

103

704

2723

2591

0.952

103

705

1506

1453

0.965

103

706

1428

1385

0.970

103

707

1517

1462

0.964

103

708

1510

1452

0.962

103

709

1312

1309

0.998

103

710

1123

1097

0.977

103

711

1494

1437

0.962

103

712

1426

1377

0.966

103

713

1005

978

0.973

103

714

867

870

1.003

103

715

1319

1269

0.962

103

716

1292

1246

0.964

103

717

685

660

0.964

103

718

303

332

1.095

103

719

1133

1093

0.964

103

720

1077

1051

0.976

103

721

3166

2966

0.937

103

722

3143

2930

0.932

103

723

997

970

0.973

103

724

881

867

0.985

103

725

1512

1453

0.961

103

726

1281

1269

0.991

103

727

743

735

0.990

103

728

669

658

0.984

103

729

1054

1049

0.995

103

730

796

745

0.936

103

731

330

319

0.966

103

732

265

103

733

225

103

734

CH₃SCH₃

Dimethyl sulfide

A₁

3176

2997

0.944

104

735

A₁

3068

2925

0.953

104

736

A₁

1506

1447

0.961

104

737

A₁

1383

1337

0.967

104

738

A₁

1063

1030

0.969

104

739

A₁

706

695

0.984

104

740

A₁

264

280

1.062

104

741

A₂

3159

2970

0.940

104

742

A₂

1481

1427

0.963

104

743

A₂

964

946

0.982

104

744

A₂

189

175

0.928

104

745

B₁

3152

2970

0.942

104

746

B₁

1492

1439

0.965

104

747

B₁

1000

973

0.973

104

748

B₁

189

183

0.971

104

749

B₂

3177

2999

0.944

104

750

B₂

3072

2919

0.950

104

751

B₂

1498

1442

0.963

104

752

B₂

1357

1315

0.969

104

753

B₂

922

903

0.980

104

754

B₂

759

742

0.977

104

755

CHCCH₂CH₃

1-Butyne

3528

3332

0.944

105

756

3159

2988

0.946

105

757

3078

105

758

3065

105

759

2207

2116

0.959

105

760

1524

1470

0.965

105

761

1495

1446

0.967

105

762

1425

1385

0.972

105

763

1361

1322

0.971

105

764

1100

1070

0.973

105

765

1035

1008

0.974

105

766

856

840

0.981

105

767

623

634

1.017

105

768

515

509

0.988

105

769

199

197

0.989

105

770

3165

2988

0.944

105

771

3100

2939

0.948

105

772

1514

1462

0.966

105

773

1300

1261

0.970

105

774

1118

1090

0.975

105

775

793

782

0.986

105

776

608

630

1.036

105

777

354

344

0.972

105

778

222

213

0.957

105

779

CH₂CCHCH₃

1,2-Butadiene

3172

3061

0.965

106

780

3162

3010

0.952

106

781

3158

2965

0.939

106

782

3062

2905

0.949

106

783

2075

1970

0.949

106

784

1520

1453

0.956

106

785

1488

1437

0.966

106

786

1419

1389

0.979

106

787

1373

1330

0.968

106

788

1159

1132

0.977

106

789

1100

1074

0.977

106

790

887

876

0.988

106

791

877

859

0.980

106

792

576

555

0.964

106

793

211

210

0.995

106

794

3239

3061

0.945

106

795

3122

2965

0.950

106

796

1502

1453

0.967

106

797

1069

1110

1.038

106

798

1031

1011

0.981

106

799

908

842

0.928

106

800

543

523

0.963

106

801

350

322

0.920

106

802

C₄H₆

Cyclobutene

A₁

3243

3060

0.943

107

803

A₁

3079

2935

0.953

107

804

A₁

1632

1570

0.962

107

805

A₁

1505

1450

0.964

107

806

A₁

1230

1276

1.037

107

807

A₁

1144

1186

1.037

107

808

A₁

1015

1113

1.096

107

809

A₁

906

886

0.978

107

810

A₂

3118

2955

0.948

107

811

A₂

1184

1276

1.077

107

812

A₂

1044

1081

1.035

107

813

A₂

948

850

0.897

107

814

A₂

316

325

1.029

107

815

B₁

3132

2955

0.943

107

816

B₁

1111

1074

0.967

107

817

B₁

881

846

0.960

107

818

B₁

659

635

0.963

107

819

B₂

3211

3047

0.949

107

820

B₂

3074

2916

0.949

107

821

B₂

1485

1427

0.961

107

822

B₂

1333

1294

0.971

107

823

B₂

1244

1214

0.976

107

824

B₂

913

888

0.972

107

825

B₂

865

740

0.856

107

826

C₄H₆

Methylenecyclopropane

A₁

3164

3010

0.951

108

827

A₁

3147

3002

0.954

108

828

A₁

1855

1743

0.940

108

829

A₁

1502

1437

0.957

108

830

A₁

1461

1410

0.965

108

831

A₁

1078

1036

0.961

108

832

A₁

1053

1002

0.952

108

833

A₁

756

723

0.957

108

834

A₂

3223

3051

0.947

108

835

A₂

1182

1144

0.968

108

836

A₂

971

937

0.965

108

837

A₂

626

616

0.984

108

838

B₁

3236

3071

0.949

108

839

B₁

1109

1072

0.966

108

840

B₁

931

889

0.955

108

841

B₁

759

748

0.986

108

842

B₁

302

360

1.193

108

843

B₂

3248

3086

0.950

108

844

B₂

3145

2999

0.954

108

845

B₂

1466

1353

0.923

108

846

B₂

1155

1174

1.017

108

847

B₂

1085

1125

1.037

108

848

B₂

917

792

0.864

108

849

B₂

360

290

0.807

108

850

C₄H₆

Bicyclo[1.1.0]butane

A₁

3292

3131

0.951

109

851

A₁

3204

3044

0.950

109

852

A₁

3096

2935

0.948

109

853

A₁

1544

1501

0.972

109

854

A₁

1309

1266

0.967

109

855

A₁

1118

1081

0.966

109

856

A₁

885

839

0.948

109

857

A₁

692

657

0.950

109

858

A₁

422

423

1.000

109

859

A₂

1188

1172

0.986

109

860

A₂

1094

1063

0.972

109

861

A₂

936

909

0.970

109

862

A₂

859

838

0.976

109

863

B₁

3279

3120

0.951

109

864

B₁

1182

1110

0.939

109

865

B₁

1150

1092

0.949

109

866

B₁

1017

980

0.964

109

867

B₁

762

737

0.967

109

868

B₂

3206

3044

0.949

109

869

B₂

3100

2969

0.958

109

870

B₂

1504

1485

0.987

109

871

B₂

1328

1261

0.950

109

872

B₂

1115

1081

0.969

109

873

B₂

957

935

0.977

109

874

CH₃CH₂NH₂

Ethylamine

3511

3345

0.953

110

875

3135

2985

0.952

110

876

3072

2840

0.925

110

877

3056

2860

0.936

110

878

1679

1622

0.966

110

879

1525

1487

0.975

110

880

1505

1465

0.973

110

881

1423

1378

0.969

110

882

1393

1397

1.003

110

883

1169

1016

0.869

110

884

1081

1086

1.005

110

885

917

892

0.973

110

886

878

773

0.880

110

887

402

403

1.002

110

888

3593

3412

0.950

110

889

3138

2924

0.932

110

890

3106

2906

0.935

110

891

1514

1455

0.961

110

892

1406

1238

0.880

110

893

1285

1293

1.006

110

894

1016

1117

1.100

110

895

782

816

1.043

110

896

298

259

0.870

110

897

256

218

0.852

110

898

C₃H₆O

2-Propen-1-ol

3861

3675

0.952

111

899

3265

3102

0.950

111

900

3194

3022

0.946

111

901

3175

2995

0.943

111

902

3039

2934

0.965

111

903

2997

2866

0.956

111

904

1722

1654

0.960

111

905

1530

1453

0.950

111

906

1488

1414

0.950

111

907

1439

1384

0.962

111

908

1322

1320

0.999

111

909

1285

1293

1.006

111

910

1249

1191

0.954

111

911

1170

1132

0.967

111

912

1084

1110

1.024

111

913

1045

1038

0.993

111

914

977

995

1.018

111

915

962

919

0.955

111

916

925

885

0.957

111

917

660

606

0.918

111

918

329

377

1.147

111

919

255

277

1.085

111

920

116

188

1.621

111

921

CH₃CH₂CHO

Propanal

3165

2981

0.942

112

922

3086

2904

0.941

112

923

3048

2895

0.950

112

924

2914

2809

0.964

112

925

1811

1743

0.963

112

926

1517

1460

0.962

112

927

1468

1416

0.964

112

928

1437

1390

0.967

112

929

1421

1376

0.968

112

930

1375

1335

0.971

112

931

1122

1093

0.974

112

932

1010

993

0.983

112

933

866

848

0.980

112

934

672

668

0.994

112

935

257

271

1.054

112

936

3168

2992

0.944

112

937

3079

2942

0.955

112

938

1512

1451

0.960

112

939

1291

1250

0.968

112

940

1158

1118

0.966

112

941

907

892

0.983

112

942

676

660

0.976

112

943

234

220

0.942

112

944

136

135

0.993

112

945

C₃H₆S

Thietane

3172

2994

0.944

113

946

3142

2972

0.946

113

947

3103

2946

0.949

113

948

3088

2903

0.940

113

949

1522

1470

0.966

113

950

1498

1452

0.969

113

951

1265

1224

0.967

113

952

1215

1183

0.973

113

953

993

975

0.981

113

954

956

933

0.976

113

955

864

845

0.978

113

956

711

700

0.985

113

957

535

529

0.988

113

958

154

113

959

3168

2994

0.945

113

960

3103

2950

0.951

113

961

1497

1454

0.971

113

962

1322

1281

0.969

113

963

1267

1229

0.970

113

964

1200

1165

0.971

113

965

1040

1011

0.972

113

966

999

986

0.987

113

967

828

823

0.994

113

968

690

677

0.982

113

969

C₃H₈

Propane

A₁

3142

2977

0.947

114

970

A₁

3064

2962

0.967

114

971

A₁

3061

2887

0.943

114

972

A₁

1533

1476

0.963

114

973

A₁

1509

1462

0.969

114

974

A₁

1436

1392

0.969

114

975

A₁

1190

1158

0.973

114

976

A₁

888

869

0.979

114

977

A₁

366

369

1.009

114

978

A₂

3131

2967

0.948

114

979

A₂

1509

1451

0.961

114

980

A₂

1330

1278

0.961

114

981

A₂

915

940

1.027

114

982

A₂

226

216

0.956

114

983

B₁

3141

2973

0.946

114

984

B₁

3093

2968

0.960

114

985

B₁

1528

1472

0.964

114

986

B₁

1228

1192

0.971

114

987

B₁

755

748

0.990

114

988

B₁

277

268

0.966

114

989

B₂

3140

2968

0.945

114

990

B₂

3061

2887

0.943

114

991

B₂

1517

1464

0.965

114

992

B₂

1419

1378

0.971

114

993

B₂

1379

1338

0.970

114

994

B₂

1076

1054

0.980

114

995

B₂

937

922

0.984

114

996

C₃H₇N

Cyclopropylamine

3520

3348

0.951

115

997

3276

3100

0.946

115

998

3178

3032

0.954

115

999

3109

2975

0.957

115

1000

1674

1617

0.966

115

1001

1516

1456

0.960

115

1002

1424

1374

0.965

115

1003

1254

1214

0.968

115

1004

1188

1168

0.983

115

1005

1066

1150

1.079

115

1006

1030

1020

0.991

115

1007

865

989

1.144

115

1008

827

805

0.973

115

1009

776

762

0.982

115

1010

407

408

1.002

115

1011

3602

3412

0.947

115

1012

3263

3100

0.950

115

1013

3172

3023

0.953

115

1014

1469

1424

0.970

115

1015

1284

1104

0.860

115

1016

1209

1045

0.865

115

1017

1146

1026

0.895

115

1018

1083

940

0.868

115

1019

914

884

0.968

115

1020

848

830

0.979

115

1021

400

396

0.989

115

1022

275

254

0.924

115

1023

CH₃CHClCH₃

Propane, 2-chloro-

3173

3005

0.947

116

1024

3152

2955

0.937

116

1025

3120

2927

0.938

116

1026

3072

2878

0.937

116

1027

1524

1472

0.966

116

1028

1509

1454

0.963

116

1029

1433

1390

0.970

116

1030

1298

1270

0.978

116

1031

1197

1163

0.972

116

1032

1090

1065

0.977

116

1033

905

888

0.981

116

1034

634

633

0.998

116

1035

421

418

0.992

116

1036

337

336

0.998

116

1037

273

253

0.927

116

1038

3169

2997

0.946

116

1039

3146

2985

0.949

116

1040

3068

2947

0.961

116

1041

1503

1472

0.980

116

1042

1497

1454

0.971

116

1043

1418

1377

0.971

116

1044

1370

1334

0.973

116

1045

1160

1123

0.968

116

1046

960

972

1.012

116

1047

947

936

0.989

116

1048

323

317

0.981

116

1049

244

276

1.132

116

1050

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3174

2989

0.942

117

1051

A₁

3153

2941

0.933

117

1052

A₁

3054

2911

0.953

117

1053

A₁

1731

1661

0.959

117

1054

A₁

1519

1470

0.968

117

1055

A₁

1462

1416

0.969

117

1056

A₁

1426

1366

0.958

117

1057

A₁

1095

1064

0.972

117

1058

A₁

825

801

0.971

117

1059

A₁

374

383

1.023

117

1060

A₂

3105

2970

0.956

117

1061

A₂

1489

1459

0.980

117

1062

A₂

1033

1076

1.042

117

1063

A₂

715

117

1064

A₂

176

193

1.095

117

1065

B₁

3108

2945

0.947

117

1066

B₁

1507

1444

0.958

117

1067

B₁

1115

1079

0.968

117

1068

B₁

931

890

0.956

117

1069

B₁

439

429

0.977

117

1070

B₁

215

196

0.910

117

1071

B₂

3258

3086

0.947

117

1072

B₂

3152

2980

0.946

117

1073

B₂

3049

2893

0.949

117

1074

B₂

1503

1458

0.970

117

1075

B₂

1424

1381

0.970

117

1076

B₂

1310

1282

0.979

117

1077

B₂

996

1043

1.048

117

1078

B₂

972

974

1.002

117

1079

B₂

434

430

0.991

117

1080

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3187

3033

0.952

118

1081

A₁

3163

2965

0.937

118

1082

A₁

3061

2878

0.940

118

1083

A₁

1744

1669

0.957

118

1084

A₁

1515

1448

0.956

118

1085

A₁

1433

1397

0.975

118

1086

A₁

1301

1261

0.969

118

1087

A₁

1031

986

0.956

118

1088

A₁

878

880

1.002

118

1089

A₁

292

290

0.994

118

1090

A₂

3112

2988

0.960

118

1091

A₂

1500

1464

0.976

118

1092

A₂

1066

1037

0.973

118

1093

A₂

1019

880

0.864

118

1094

A₂

397

396

0.997

118

1095

B₁

3112

2965

0.953

118

1096

B₁

1505

1448

0.962

118

1097

B₁

1077

986

0.915

118

1098

B₁

706

673

0.953

118

1099

B₂

3165

3033

0.958

118

1100

B₂

3148

2965

0.942

118

1101

B₂

3058

2900

0.948

118

1102

B₂

1507

1448

0.961

118

1103

B₂

1449

1420

0.980

118

1104

B₂

1400

1397

0.998

118

1105

B₂

1165

1135

0.974

118

1106

B₂

992

986

0.994

118

1107

B₂

567

583

1.028

118

1108

N(CH₃)₃

Trimethylamine

A₁

3097

2953

0.953

119

1109

A₁

2964

2775

0.936

119

1110

A₁

1522

1459

0.958

119

1111

A₁

1500

1444

0.963

119

1112

A₁

1227

1186

0.967

119

1113

A₁

847

828

0.978

119

1114

A₁

357

367

1.026

119

1115

A₂

3140

2977

0.948

119

1116

A₂

1509

1453

0.963

119

1117

A₂

1080

1046

0.969

119

1118

A₂

256

255

0.994

119

1119

3144

2981

0.948

119

1120

3094

2953

0.954

119

1121

2952

2776

0.940

119

1122

1531

1471

0.961

119

1123

1499

1444

0.963

119

1124

1456

1409

0.968

119

1125

1324

1275

0.963

119

1126

1134

1103

0.973

119

1127

1077

1043

0.969

119

1128

423

424

1.002

119

1129

276

281

1.018

119

1130

CH₃CH(CH₃)CH₃

Isobutane

A₁

3135

2965

0.946

120

1131

A₁

3060

2904

0.949

120

1132

A₁

3043

2880

0.947

120

1133

A₁

1532

1477

0.964

120

1134

A₁

1443

1394

0.966

120

1135

A₁

1224

1177

0.961

120

1136

A₁

810

797

0.984

120

1137

A₁

431

426

0.987

120

1138

A₂

3134

120

1139

A₂

1500

120

1140

A₂

961

120

1141

A₂

212

198

0.933

120

1142

3138

2962

0.944

120

1143

3126

2951

0.944

120

1144

3054

2887

0.945

120

1145

1526

1468

0.962

120

1146

1506

1459

0.969

120

1147

1414

1371

0.969

120

1148

1372

1330

0.969

120

1149

1207

1166

0.966

120

1150

987

961

0.973

120

1151

930

918

0.988

120

1152

360

367

1.019

120

1153

261

280

1.071

120

1154

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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