CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

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

Scale factor	How many	Source
Molecules	Vibrations
0.946 ± 0.018	123	1127	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.946 ± 0.018

123

1127

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4504	4161	0.924	1	1
LiH	Lithium Hydride	1	Σ	1415	1360	0.961	2	2
Na₂	Sodium diatomic	1	Σ_g	151	158	1.044	3	3
BH	Boron monohydride	1	Σ	2396	2269	0.947	4	4
CN	Cyano radical	1	Σ	2156	2042	0.947	5	5
N₂	Nitrogen diatomic	1	Σ_g	2433	2330	0.958	6	6
		1	Σ_g	1797	1733	0.964	6	7
PN	Phosphorus mononitride	1	Σ	1381	1323	0.958	7	8
OH	Hydroxyl radical	1	Σ	3786	3570	0.943	8	9
CO	Carbon monoxide	1	Σ	2223	2143	0.964	9	10
SiO	Silicon monoxide	1	Σ	1285	1230	0.957	10	11
HS	Mercapto radical	1	Σ	2728	2599	0.953	11	12
CS	carbon monosulfide	1	Σ	1318	1272	0.965	12	13
SO	Sulfur monoxide	1	Σ	1178	1138	0.966	13	14
		1	Σ	1136	1054	0.928	13	15
SiS	silicon monosulfide	1	Σ	768	744	0.970	14	16
HF	Hydrogen fluoride	1	Σ	4226	3961	0.937	15	17
CF	Fluoromethylidyne	1	Σ	1371	1286	0.938	16	18
F₂	Fluorine diatomic	1	Σ_g	1007	894	0.887	17	19
AlF	Aluminum monofluoride	1	Σ	848	793	0.934	18	20
HCl	Hydrogen chloride	1	Σ	3030	2886	0.953	19	21
ClO	Monochlorine monoxide	1	Σ	832	843	1.012	20	22
ClF	Chlorine monofluoride	1	Σ	792	773	0.977	21	23
NaCl	Sodium Chloride	1	Σ	362	361	0.998	22	24
Cl₂	Chlorine diatomic	1	Σ_g	568	554	0.977	23	25
HCN	Hydrogen cyanide	1	Σ	3519	3312	0.941	24	26
		2	Σ	2181	2089	0.958	24	27
		3	Π	787	712	0.904	24	28
HNC	hydrogen isocyanide	1	Σ	3915	3653	0.933	25	29
		2	Σ	2111	2029	0.961	25	30
		3	Π	550	477	0.867	25	31
HCP	Phosphaethyne	1	Σ	3412	3217	0.943	26	32
		2	Σ	1334	1278	0.958	26	33
		3	Π	748	674	0.901	26	34
H₂O	Water	1	A₁	3891	3657	0.940	27	35
		2	A₁	1717	1595	0.929	27	36
		3	B₂	4001	3756	0.939	27	37
HNO	Nitrosyl hydride	1	A'	2996	2684	0.896	28	38
		2	A'	1675	1565	0.935	28	39
		3	A'	1596	1501	0.941	28	40
CO₂	Carbon dioxide	1	Σ_g	1400	1333	0.952	29	41
		2	Σ_u	2463	2349	0.954	29	42
		3	Π_u	708	667	0.942	29	43
N₂O	Nitrous oxide	1	Σ	2378	2224	0.935	30	44
		2	Σ	1340	1285	0.959	30	45
		3	Π	635	589	0.928	30	46
H₂S	Hydrogen sulfide	1	A₁	2754	2615	0.949	31	47
		2	A₁	1247	1183	0.948	31	48
		3	B₂	2770	2626	0.948	31	49
HBS	hydrogen boron sulfide	1	Σ	2884	2736	0.949	32	50
		2	Σ	1202	1172	0.975	32	51
OCS	Carbonyl sulfide	1	Σ	2169	2062	0.951	33	52
		2	Σ	880	859	0.976	33	53
		3	Π	551	520	0.944	33	54
SO₂	Sulfur dioxide	1	A₁	1216	1151	0.947	34	55
		2	A₁	535	518	0.967	34	56
		3	B₂	1435	1362	0.949	34	57
SSO	Disulfur monoxide	1	A'	1240	1166	0.941	35	58
		2	A'	716	679	0.949	35	59
		3	A'	391	380	0.972	35	60
HOF	Hypofluorous acid	1	A'	3829	3578	0.934	36	61
		2	A'	1447	1362	0.942	36	62
		3	A'	982	893	0.910	36	63
CF₂	Difluoromethylene	1	A₁	1306	1225	0.938	37	64
		2	A₁	686	667	0.972	37	65
		3	B₂	1218	1114	0.915	37	66
FNO	Nitrosyl fluoride	1	A'	1879	1844	0.981	38	67
		2	A'	865	766	0.886	38	68
		3	A'	616	520	0.844	38	69
F₂O	Difluorine monoxide	1	A₁	1006	928	0.922	39	70
		2	A₁	494	461	0.934	39	71
		3	B₂	951	831	0.874	39	72
HOCl	hypochlorous acid	1	A'	3855	3609	0.936	40	73
		2	A'	1313	1239	0.944	40	74
		3	A'	751	724	0.965	40	75
ClCN	chlorocyanogen	1	Σ	2333	2216	0.950	41	76
		2	Σ	754	744	0.987	41	77
		3	Π	404	378	0.935	41	78
ClNO	Nitrosyl chloride	1	A'	1879	1800	0.958	42	79
		2	A'	633	596	0.942	42	80
		3	A'	357	332	0.929	42	81
OClO	Chlorine dioxide	1	A₁	1000	946	0.946	43	82
		2	A₁	463	448	0.967	43	83
		3	B₂	1183	1110	0.939	43	84
C₂H₂	Acetylene	1	Σ_g	3579	3374	0.943	44	85
		2	Σ_g	2064	1974	0.957	44	86
		3	Σ_u	3479	3289	0.945	44	87
		4	Π_g	550	612	1.112	44	88
		5	Π_u	790	730	0.924	44	89
NH₃	Ammonia	1	A₁	3520	3337	0.948	45	90
		2	A₁	1152	950	0.825	45	91
		3	E	3648	3444	0.944	45	92
		4	E	1719	1627	0.947	45	93
PH₃	Phosphine	1	A₁	2461	2323	0.944	46	94
		2	A₁	1051	992	0.944	46	95
		3	E	2468	2328	0.943	46	96
		4	E	1172	1118	0.954	46	97
H₂CO	Formaldehyde	1	A₁	2981	2782	0.933	47	98
		2	A₁	1841	1746	0.948	47	99
		3	A₁	1570	1500	0.955	47	100
		4	B₁	1215	1167	0.960	47	101
		5	B₂	3045	2843	0.934	47	102
		6	B₂	1297	1249	0.963	47	103
H₂O₂	Hydrogen peroxide	1	A	3852	3599	0.934	48	104
		2	A	1479	1402	0.948	48	105
		3	A	959	877	0.915	48	106
		4	A	394	371	0.941	48	107
		5	B	3852	3608	0.937	48	108
		6	B	1378	1266	0.919	48	109
H₂CS	Thioformaldehyde	1	A₁	3138	2971	0.947	49	110
		2	A₁	1518	1456	0.959	49	111
		3	A₁	1101	1059	0.962	49	112
		4	B₁	1033	990	0.958	49	113
		5	B₂	3230	3025	0.937	49	114
		6	B₂	1012	991	0.979	49	115
CF₂O	Carbonic difluoride	1	A₁	2039	1928	0.946	50	116
		2	A₁	1021	965	0.945	50	117
		3	A₁	599	584	0.974	50	118
		4	B₁	823	774	0.940	50	119
		5	B₂	1353	1249	0.923	50	120
		6	B₂	639	626	0.979	50	121
BF₃	Borane, trifluoro-	1	A₁'	915	888	0.970	51	122
		2	A₂"	721	691	0.958	51	123
		3	E'	1528	1449	0.948	51	124
		4	E'	501	480	0.958	51	125
NF₃	Nitrogen trifluoride	1	A₁	686	1032	1.503	52	126
		2	A₁	1109	647	0.583	52	127
		3	E	521	907	1.742	52	128
		4	E	1036	492	0.475	52	129
AlF₃	Aluminum trifluoride	1	A₁'	720	690	0.959	53	130
		2	A₂"	310	297	0.959	53	131
		3	E'	1001	935	0.934	53	132
		4	E'	246	263	1.067	53	133
PF₃	Phosphorus trifluoride	1	A₁	919	892	0.971	54	134
		2	A₁	491	487	0.992	54	135
		3	E	901	860	0.955	54	136
		4	E	345	344	0.997	54	137
ClNO₂	Nitryl chloride	1	A₁	1378	1267	0.919	55	138
		2	A₁	829	793	0.956	55	139
		3	A₁	423	364	0.860	55	140
		4	B₁	698	652	0.933	55	141
		5	B₂	1814	1684	0.928	55	142
		6	B₂	430	408	0.949	55	143
ClF₃	Chlorine trifluoride	1	A₁	791	752	0.951	56	144
		2	A₁	570	529	0.927	56	145
		3	A₁	352	328	0.931	56	146
		4	B₁	335	328	0.980	56	147
		5	B₂	757	702	0.928	56	148
		6	B₂	453	442	0.976	56	149
CCl₂O	Phosgene	1	A₁	1919	1827	0.952	57	150
		2	A₁	591	567	0.960	57	151
		3	A₁	306	285	0.930	57	152
		4	B₁	602	580	0.963	57	153
		5	B₂	892	849	0.952	57	154
		6	B₂	456	440	0.966	57	155
PCl₃	Phosphorus trichloride	1	A₁	531	504	0.949	58	156
		2	A₁	265	252	0.951	58	157
		3	E	527	482	0.914	58	158
		4	E	190	198	1.041	58	159
CH₄	Methane	1	A₁	3085	2917	0.946	59	160
		2	E	1595	1534	0.962	59	161
		3	T₂	3210	3019	0.941	59	162
		4	T₂	1375	1306	0.950	59	163
CH₂NH	Methanimine	1	A'	3500	3263	0.932	60	164
		2	A'	3202	3024	0.945	60	165
		3	A'	3103	2914	0.939	60	166
		4	A'	1722	1638	0.951	60	167
		5	A'	1511	1452	0.961	60	168
		6	A'	1398	1344	0.962	60	169
		7	A'	1086	1058	0.974	60	170
		8	A"	1184	1127	0.952	60	171
		9	A"	1101	1061	0.964	60	172
NH₂OH	hydroxylamine	1	A'	3899	3650	0.936	61	173
		2	A'	3497	3294	0.942	61	174
		3	A'	1708	1605	0.940	61	175
		4	A'	1456	1353	0.930	61	176
		5	A'	1200	1115	0.929	61	177
		6	A'	986	895	0.908	61	178
		7	A"	3583	3359	0.937	61	179
		8	A"	1367	1295	0.947	61	180
		9	A"	401	386	0.963	61	181
CH₂CO	Ketene	1	A₁	3250	3070	0.945	62	182
		2	A₁	2265	2152	0.950	62	183
		3	A₁	1442	1388	0.962	62	184
		4	A₁	1184	1118	0.944	62	185
		5	B₁	618	588	0.952	62	186
		6	B₁	567	528	0.931	62	187
		7	B₂	3357	3166	0.943	62	188
		8	B₂	1018	977	0.960	62	189
		9	B₂	455	433	0.951	62	190
HCOOH	Formic acid	1	A'	3823	3570	0.934	63	191
		2	A'	3125	2943	0.942	63	192
		3	A'	1886	1770	0.939	63	193
		4	A'	1446	1387	0.959	63	194
		5	A'	1356	1229	0.906	63	195
		6	A'	1171	1105	0.944	63	196
		7	A'	641	625	0.974	63	197
		8	A"	1093	1033	0.945	63	198
		9	A"	691	638	0.923	63	199
HNO₃	Nitric acid	1	A'	3807	3550	0.932	64	200
		2	A'	1842	1708	0.927	64	201
		3	A'	1431	1331	0.930	64	202
		4	A'	1390	1325	0.953	64	203
		5	A'	987	879	0.890	64	204
		6	A'	703	647	0.920	64	205
		7	A'	613	579	0.945	64	206
		8	A"	818	762	0.932	64	207
		9	A"	514	456	0.887	64	208
CH₃F	Methyl fluoride	1	A₁	3097	2930	0.946	65	209
		2	A₁	1528	1464	0.958	65	210
		3	A₁	1078	1049	0.973	65	211
		4	E	3189	3006	0.943	65	212
		5	E	1529	1467	0.959	65	213
		6	E	1221	1182	0.968	65	214
CH₂F₂	Methane, difluoro-	1	A₁	3099	2948	0.951	66	215
		2	A₁	1582	1508	0.953	66	216
		3	A₁	1173	1111	0.947	66	217
		4	A₁	544	529	0.972	66	218
		5	A₂	1317	1262	0.958	66	219
		6	B₁	3164	3014	0.953	66	220
		7	B₁	1225	1178	0.962	66	221
		8	B₂	1528	1435	0.939	66	222
		9	B₂	1192	1090	0.914	66	223
CHF₃	Methane, trifluoro-	1	A₁	3174	3036	0.957	67	224
		2	A₁	1192	1117	0.937	67	225
		3	A₁	724	700	0.967	67	226
		4	E	1466	1372	0.936	67	227
		5	E	1248	1152	0.923	67	228
		6	E	521	507	0.972	67	229
SiH₃F	monofluorosilane	1	A₁	2305	2206	0.957	68	230
		2	A₁	1030	990	0.961	68	231
		3	A₁	900	872	0.969	68	232
		4	E	2308	2196	0.951	68	233
		6	E	993	956	0.962	68	234
		8	E	745	728	0.977	68	235
CH₃Cl	Methyl chloride	1	A₁	3125	2966	0.949	69	236
		2	A₁	1417	1355	0.956	69	237
		3	A₁	764	732	0.959	69	238
		4	E	3231	3042	0.941	69	239
		5	E	1515	1455	0.960	69	240
		6	E	1053	1015	0.964	69	241
SiH₃Cl	chlorosilane	1	A₁	2308	2201	0.954	70	242
		2	A₁	980	949	0.968	70	243
		3	A₁	558	551	0.987	70	244
		4	E	2320	2195	0.946	70	245
		5	E	985	954	0.968	70	246
		6	E	679	664	0.978	70	247
CH₂Cl₂	Methylene chloride	1	A₁	3175	2999	0.944	71	248
		2	A₁	1498	1467	0.979	71	249
		3	A₁	739	717	0.970	71	250
		4	A₁	290	282	0.972	71	251
		5	A₂	1204	1153	0.958	71	252
		6	B₁	3255	3040	0.934	71	253
		7	B₁	923	898	0.973	71	254
		8	B₂	1325	1268	0.957	71	255
		9	B₂	806	758	0.941	71	256
SiH₂Cl₂	dichlorosilane	1	A₁	2333	2224	0.953	72	257
		2	A₁	985	954	0.969	72	258
		3	A₁	536	527	0.984	72	259
		4	A₁	188	188	0.998	72	260
		5	A₂	733	710	0.969	72	261
		6	B₁	2348	2237	0.953	72	262
		7	B₁	613	602	0.982	72	263
		8	B₂	904	876	0.969	72	264
		9	B₂	600	590	0.983	72	265
CHCl₃	Chloroform	1	A₁	3230	3034	0.939	73	266
		2	A₁	692	680	0.983	73	267
		3	A₁	376	366	0.972	73	268
		4	E	1274	1220	0.958	73	269
		5	E	822	774	0.941	73	270
		6	E	267	260	0.973	73	271
CF₂Cl₂	difluorodichloromethane	1	A₁	1189	1101	0.926	74	272
		2	A₁	689	667	0.967	74	273
		3	A₁	471	458	0.973	74	274
		4	A₁	266	262	0.985	74	275
		5	A₂	330	322	0.975	74	276
		6	B₁	948	902	0.951	74	277
		7	B₁	449	437	0.973	74	278
		8	B₂	1277	1159	0.908	74	279
		9	B₂	444	446	1.005	74	280
SiHCl₃	Trichlorosilane	1	A₁	2366	2261	0.956	75	281
		2	A₁	503	499	0.992	75	282
		3	A₁	255	254	0.997	75	283
		4	E	828	811	0.979	75	284
		5	E	614	600	0.977	75	285
		6	E	175	176	1.004	75	286
C₂H₄	Ethylene	1	A_g	3208	3026	0.943	76	287
		2	A_g	1706	1623	0.951	76	288
		3	A_g	1396	1342	0.961	76	289
		4	A_u	1073	1023	0.953	76	290
		5	B_1u	3189	2989	0.937	76	291
		6	B_1u	1494	1444	0.966	76	292
		7	B_2g	971	940	0.968	76	293
		8	B_2u	3295	3105	0.942	76	294
		9	B_2u	833	826	0.992	76	295
		10	B_3g	3270	3086	0.944	76	296
		11	B_3g	1256	1217	0.969	76	297
		12	B_3u	993	949	0.956	76	298
N₂H₄	Hydrazine	1	A	3619	3398	0.939	77	299
		2	A	3523	3329	0.945	77	300
		3	A	1723	1642	0.953	77	301
		4	A	1380	1275	0.924	77	302
		5	A	1159	1076	0.929	77	303
		6	A	897	780	0.870	77	304
		7	A	414	377	0.910	77	305
		8	B	3624	3350	0.924	77	306
		9	B	3512	3314	0.944	77	307
		10	B	1711	1628	0.951	77	308
		11	B	1339	1275	0.952	77	309
		12	B	1076	966	0.898	77	310
CH₃CN	Acetonitrile	1	A₁	3112	2954	0.949	78	311
		2	A₁	2377	2267	0.954	78	312
		3	A₁	1442	1385	0.961	78	313
		4	A₁	935	920	0.984	78	314
		5	E	3198	3009	0.941	78	315
		6	E	1507	1448	0.961	78	316
		7	E	1079	1041	0.965	78	317
		8	E	385	362	0.941	78	318
CH₃OH	Methyl alcohol	1	A'	3919	3681	0.939	79	319
		2	A'	3176	3000	0.945	79	320
		3	A'	3054	2844	0.931	79	321
		4	A'	1550	1477	0.953	79	322
		5	A'	1520	1455	0.957	79	323
		6	A'	1421	1345	0.947	79	324
		7	A'	1119	1060	0.948	79	325
		8	A'	1087	1033	0.950	79	326
		9	A"	3110	2960	0.952	79	327
		10	A"	1534	1477	0.963	79	328
		11	A"	1202	1165	0.969	79	329
		12	A"	325	200	0.616	79	330
CHONH₂	formamide	1	A'	3818	3564	0.933	80	331
		2	A'	3675	3439	0.936	80	332
		3	A'	3027	2854	0.943	80	333
		4	A'	1867	1754	0.939	80	334
		5	A'	1642	1577	0.961	80	335
		6	A'	1460	1390	0.952	80	336
		7	A'	1296	1258	0.971	80	337
		8	A'	1073	1046	0.975	80	338
		9	A'	569	581	1.021	80	339
		10	A"	1086	1021	0.940	80	340
		11	A"	645	603	0.934	80	341
		12	A"	138i	289	-2.098	80	342
CH₃SH	Methanethiol	1	A'	3207	3000	0.935	81	343
		2	A'	3112	2931	0.942	81	344
		3	A'	2749	2597	0.945	81	345
		4	A'	1521	1475	0.970	81	346
		5	A'	1396	1335	0.956	81	347
		6	A'	1121	1074	0.958	81	348
		7	A'	814	803	0.987	81	349
		8	A'	738	708	0.959	81	350
		9	A"	3208	3000	0.935	81	351
		10	A"	1509	1430	0.947	81	352
		11	A"	995	976	0.981	81	353
CH₂CHF	Ethene, fluoro-	1	A'	3327	3115	0.936	82	354
		2	A'	3256	3080	0.946	82	355
		3	A'	3223	3052	0.947	82	356
		4	A'	1751	1654	0.945	82	357
		5	A'	1446	1380	0.954	82	358
		6	A'	1362	1306	0.959	82	359
		7	A'	1210	1156	0.955	82	360
		8	A'	965	929	0.962	82	361
		9	A'	485	483	0.996	82	362
		10	A"	994	940	0.945	82	363
		11	A"	898	863	0.961	82	364
		12	A"	748	711	0.951	82	365
CH₂CF₂	Ethene, 1,1-difluoro-	1	A₁	3251	3070	0.944	83	366
		2	A₁	1832	1728	0.943	83	367
		3	A₁	1434	1360	0.948	83	368
		4	A₁	970	926	0.954	83	369
		5	A₁	565	550	0.974	83	370
		6	A₂	746	714	0.957	83	371
		7	B₁	843	803	0.952	83	372
		8	B₁	662	611	0.923	83	373
		9	B₂	3358	3154	0.939	83	374
		10	B₂	1403	1302	0.928	83	375
		11	B₂	991	955	0.964	83	376
		12	B₂	442	438	0.991	83	377
C₂H₃Cl	Ethene, chloro-	1	A'	3311	3121	0.943	84	378
		2	A'	3274	3086	0.943	84	379
		3	A'	3212	3030	0.943	84	380
		4	A'	1693	1608	0.950	84	381
		5	A'	1429	1368	0.957	84	382
		6	A'	1324	1279	0.966	84	383
		7	A'	1058	1030	0.973	84	384
		8	A'	742	720	0.971	84	385
		9	A'	399	395	0.989	84	386
		10	A"	995	941	0.946	84	387
		11	A"	943	896	0.950	84	388
		12	A"	640	620	0.968	84	389
CH₂CCl₂	Ethene, 1,1-dichloro-	1	A₁	3225	3035	0.941	85	390
		2	A₁	1700	1627	0.957	85	391
		3	A₁	1429	1400	0.979	85	392
		4	A₁	620	603	0.972	85	393
		5	A₁	302	299	0.990	85	394
		6	A₂	716	686	0.959	85	395
		7	B₁	927	875	0.944	85	396
		8	B₁	473	460	0.973	85	397
		9	B₂	3328	3130	0.941	85	398
		10	B₂	1133	1095	0.966	85	399
		11	B₂	829	800	0.965	85	400
		12	B₂	377	372	0.986	85	401
CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	1	A₁	3286	3077	0.936	86	402
		2	A₁	1693	1587	0.938	86	403
		3	A₁	1230	1179	0.959	86	404
		4	A₁	740	711	0.961	86	405
		5	A₁	170	173	1.015	86	406
		6	A₂	926	876	0.945	86	407
		7	A₂	420	406	0.967	86	408
		8	B₁	735	697	0.949	86	409
		9	B₂	3264	3072	0.941	86	410
		10	B₂	1343	1303	0.970	86	411
		11	B₂	883	857	0.970	86	412
		12	B₂	582	571	0.982	86	413
CH₃CCH	propyne	1	A₁	3532	3334	0.944	87	414
		2	A₁	3095	2918	0.943	87	415
		3	A₁	2248	2124	0.945	87	416
		4	A₁	1446	1382	0.956	87	417
		5	A₁	949	931	0.981	87	418
		6	E	3171	3008	0.949	87	419
		7	E	1514	1452	0.959	87	420
		8	E	1073	1053	0.981	87	421
		9	E	627	633	1.010	87	422
		10	E	328	328	1.000	87	423
CH₃NH₂	methyl amine	1	A'	3553	3361	0.946	88	424
		2	A'	3130	2961	0.946	88	425
		3	A'	3045	2820	0.926	88	426
		4	A'	1701	1623	0.954	88	427
		5	A'	1536	1473	0.959	88	428
		6	A'	1493	1430	0.958	88	429
		7	A'	1211	1130	0.933	88	430
		8	A'	1088	1044	0.959	88	431
		9	A'	898	780	0.868	88	432
		10	A"	3634	3427	0.943	88	433
		11	A"	3168	2985	0.942	88	434
		12	A"	1553	1485	0.956	88	435
		13	A"	1382	1335	0.966	88	436
		14	A"	992			88	437
		15	A"	321	268	0.836	88	438
C₃H₃N	acrylonitrile	1	A'	3308	3125	0.945	89	439
		2	A'	3248	3078	0.948	89	440
		3	A'	3211	3042	0.947	89	441
		4	A'	2359	2239	0.949	89	442
		5	A'	1702	1615	0.949	89	443
		6	A'	1465	1416	0.967	89	444
		7	A'	1337	1282	0.959	89	445
		8	A'	1120	1096	0.978	89	446
		9	A'	883	869	0.984	89	447
		10	A'	575	570	0.992	89	448
		11	A'	237	242	1.020	89	449
		12	A"	1023	972	0.950	89	450
		13	A"	1001	954	0.953	89	451
		14	A"	715	683	0.955	89	452
		15	A"	356	362	1.016	89	453
CH₃PH₂	Methyl phosphine	1	A'	3200	3000	0.937	90	454
		2	A'	3102	2938	0.947	90	455
		3	A'	2448	2297	0.938	90	456
		4	A'	1509	1450	0.961	90	457
		5	A'	1364	1238	0.907	90	458
		6	A'	1151	1086	0.944	90	459
		7	A'	1020	977	0.958	90	460
		8	A'	753	740	0.982	90	461
		9	A'	700	677	0.967	90	462
		10	A"	3186	2992	0.939	90	463
		11	A"	2453	2312	0.942	90	464
		12	A"	1513	1450	0.959	90	465
		13	A"	1057	1017	0.962	90	466
		15	A"	236	207	0.876	90	467
CH₃CHO	Acetaldehyde	1	A'	3207	3014	0.940	91	468
		2	A'	3087	2923	0.947	91	469
		3	A'	2971	2716	0.914	91	470
		4	A'	1857	1743	0.939	91	471
		5	A'	1496	1433	0.958	91	472
		6	A'	1459	1395	0.956	91	473
		7	A'	1411	1352	0.958	91	474
		8	A'	1148	1114	0.971	91	475
		9	A'	908	867	0.955	91	476
		10	A'	506	509	1.006	91	477
		11	A"	3159	2964	0.938	91	478
		12	A"	1504	1431	0.951	91	479
		13	A"	1157	1102	0.953	91	480
		14	A"	790	764	0.967	91	481
		15	A"	163	150	0.918	91	482
C₂H₄O	Ethylene oxide	1	A₁	3160	3006	0.951	92	483
		2	A₁	1573	1467	0.933	92	484
		3	A₁	1331	1267	0.952	92	485
		4	A₁	1189	1146	0.964	92	486
		5	A₁	930	857	0.921	92	487
		6	A₂	3237	3063	0.946	92	488
		7	A₂	1195	1050	0.879	92	489
		8	A₂	1072	1020	0.952	92	490
		9	B₁	3253	3065	0.942	92	491
		10	B₁	1197	1146	0.958	92	492
		11	B₁	829	797	0.961	92	493
		12	B₂	3150	3006	0.954	92	494
		13	B₂	1530	1459	0.953	92	495
		14	B₂	1184	1159	0.979	92	496
		15	B₂	894	824	0.921	92	497
CH₃ONO	Methyl nitrite	1	A'	3227	3037	0.941	93	498
		2	A'	3108	2950	0.949	93	499
		3	A'	1720	1613	0.938	93	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4504

4161

0.924

LiH

Lithium Hydride

1415

1360

0.961

Na₂

Sodium diatomic

Σ_g

151

158

1.044

Boron monohydride

2396

2269

0.947

Cyano radical

2156

2042

0.947

N₂

Nitrogen diatomic

Σ_g

2433

2330

0.958

Σ_g

1797

1733

0.964

Phosphorus mononitride

1381

1323

0.958

Hydroxyl radical

3786

3570

0.943

Carbon monoxide

2223

2143

0.964

SiO

Silicon monoxide

1285

1230

0.957

Mercapto radical

2728

2599

0.953

carbon monosulfide

1318

1272

0.965

Sulfur monoxide

1178

1138

0.966

1136

1054

0.928

SiS

silicon monosulfide

768

744

0.970

Hydrogen fluoride

4226

3961

0.937

Fluoromethylidyne

1371

1286

0.938

F₂

Fluorine diatomic

Σ_g

1007

894

0.887

AlF

Aluminum monofluoride

848

793

0.934

HCl

Hydrogen chloride

3030

2886

0.953

ClO

Monochlorine monoxide

832

843

1.012

ClF

Chlorine monofluoride

792

773

0.977

NaCl

Sodium Chloride

362

361

0.998

Cl₂

Chlorine diatomic

Σ_g

568

554

0.977

HCN

Hydrogen cyanide

3519

3312

0.941

2181

2089

0.958

787

712

0.904

HNC

hydrogen isocyanide

3915

3653

0.933

2111

2029

0.961

550

477

0.867

HCP

Phosphaethyne

3412

3217

0.943

1334

1278

0.958

748

674

0.901

H₂O

Water

A₁

3891

3657

0.940

A₁

1717

1595

0.929

B₂

4001

3756

0.939

HNO

Nitrosyl hydride

2996

2684

0.896

1675

1565

0.935

1596

1501

0.941

CO₂

Carbon dioxide

Σ_g

1400

1333

0.952

Σ_u

2463

2349

0.954

Π_u

708

667

0.942

N₂O

Nitrous oxide

2378

2224

0.935

1340

1285

0.959

635

589

0.928

H₂S

Hydrogen sulfide

A₁

2754

2615

0.949

A₁

1247

1183

0.948

B₂

2770

2626

0.948

HBS

hydrogen boron sulfide

2884

2736

0.949

1202

1172

0.975

OCS

Carbonyl sulfide

2169

2062

0.951

880

859

0.976

551

520

0.944

SO₂

Sulfur dioxide

A₁

1216

1151

0.947

A₁

535

518

0.967

B₂

1435

1362

0.949

SSO

Disulfur monoxide

1240

1166

0.941

716

679

0.949

391

380

0.972

HOF

Hypofluorous acid

3829

3578

0.934

1447

1362

0.942

982

893

0.910

CF₂

Difluoromethylene

A₁

1306

1225

0.938

A₁

686

667

0.972

B₂

1218

1114

0.915

FNO

Nitrosyl fluoride

1879

1844

0.981

865

766

0.886

616

520

0.844

F₂O

Difluorine monoxide

A₁

1006

928

0.922

A₁

494

461

0.934

B₂

951

831

0.874

HOCl

hypochlorous acid

3855

3609

0.936

1313

1239

0.944

751

724

0.965

ClCN

chlorocyanogen

2333

2216

0.950

754

744

0.987

404

378

0.935

ClNO

Nitrosyl chloride

1879

1800

0.958

633

596

0.942

357

332

0.929

OClO

Chlorine dioxide

A₁

1000

946

0.946

A₁

463

448

0.967

B₂

1183

1110

0.939

C₂H₂

Acetylene

Σ_g

3579

3374

0.943

Σ_g

2064

1974

0.957

Σ_u

3479

3289

0.945

Π_g

550

612

1.112

Π_u

790

730

0.924

NH₃

Ammonia

A₁

3520

3337

0.948

A₁

1152

950

0.825

3648

3444

0.944

1719

1627

0.947

PH₃

Phosphine

A₁

2461

2323

0.944

A₁

1051

992

0.944

2468

2328

0.943

1172

1118

0.954

H₂CO

Formaldehyde

A₁

2981

2782

0.933

A₁

1841

1746

0.948

A₁

1570

1500

0.955

100

B₁

1215

1167

0.960

101

B₂

3045

2843

0.934

102

B₂

1297

1249

0.963

103

H₂O₂

Hydrogen peroxide

3852

3599

0.934

104

1479

1402

0.948

105

959

877

0.915

106

394

371

0.941

107

3852

3608

0.937

108

1378

1266

0.919

109

H₂CS

Thioformaldehyde

A₁

3138

2971

0.947

110

A₁

1518

1456

0.959

111

A₁

1101

1059

0.962

112

B₁

1033

990

0.958

113

B₂

3230

3025

0.937

114

B₂

1012

991

0.979

115

CF₂O

Carbonic difluoride

A₁

2039

1928

0.946

116

A₁

1021

965

0.945

117

A₁

599

584

0.974

118

B₁

823

774

0.940

119

B₂

1353

1249

0.923

120

B₂

639

626

0.979

121

BF₃

Borane, trifluoro-

A₁'

915

888

0.970

122

A₂"

721

691

0.958

123

1528

1449

0.948

124

501

480

0.958

125

NF₃

Nitrogen trifluoride

A₁

686

1032

1.503

126

A₁

1109

647

0.583

127

521

907

1.742

128

1036

492

0.475

129

AlF₃

Aluminum trifluoride

A₁'

720

690

0.959

130

A₂"

310

297

0.959

131

1001

935

0.934

132

246

263

1.067

133

PF₃

Phosphorus trifluoride

A₁

919

892

0.971

134

A₁

491

487

0.992

135

901

860

0.955

136

345

344

0.997

137

ClNO₂

Nitryl chloride

A₁

1378

1267

0.919

138

A₁

829

793

0.956

139

A₁

423

364

0.860

140

B₁

698

652

0.933

141

B₂

1814

1684

0.928

142

B₂

430

408

0.949

143

ClF₃

Chlorine trifluoride

A₁

791

752

0.951

144

A₁

570

529

0.927

145

A₁

352

328

0.931

146

B₁

335

328

0.980

147

B₂

757

702

0.928

148

B₂

453

442

0.976

149

CCl₂O

Phosgene

A₁

1919

1827

0.952

150

A₁

591

567

0.960

151

A₁

306

285

0.930

152

B₁

602

580

0.963

153

B₂

892

849

0.952

154

B₂

456

440

0.966

155

PCl₃

Phosphorus trichloride

A₁

531

504

0.949

156

A₁

265

252

0.951

157

527

482

0.914

158

190

198

1.041

159

CH₄

Methane

A₁

3085

2917

0.946

160

1595

1534

0.962

161

T₂

3210

3019

0.941

162

T₂

1375

1306

0.950

163

CH₂NH

Methanimine

3500

3263

0.932

164

3202

3024

0.945

165

3103

2914

0.939

166

1722

1638

0.951

167

1511

1452

0.961

168

1398

1344

0.962

169

1086

1058

0.974

170

1184

1127

0.952

171

1101

1061

0.964

172

NH₂OH

hydroxylamine

3899

3650

0.936

173

3497

3294

0.942

174

1708

1605

0.940

175

1456

1353

0.930

176

1200

1115

0.929

177

986

895

0.908

178

3583

3359

0.937

179

1367

1295

0.947

180

401

386

0.963

181

CH₂CO

Ketene

A₁

3250

3070

0.945

182

A₁

2265

2152

0.950

183

A₁

1442

1388

0.962

184

A₁

1184

1118

0.944

185

B₁

618

588

0.952

186

B₁

567

528

0.931

187

B₂

3357

3166

0.943

188

B₂

1018

977

0.960

189

B₂

455

433

0.951

190

HCOOH

Formic acid

3823

3570

0.934

191

3125

2943

0.942

192

1886

1770

0.939

193

1446

1387

0.959

194

1356

1229

0.906

195

1171

1105

0.944

196

641

625

0.974

197

1093

1033

0.945

198

691

638

0.923

199

HNO₃

Nitric acid

3807

3550

0.932

200

1842

1708

0.927

201

1431

1331

0.930

202

1390

1325

0.953

203

987

879

0.890

204

703

647

0.920

205

613

579

0.945

206

818

762

0.932

207

514

456

0.887

208

CH₃F

Methyl fluoride

A₁

3097

2930

0.946

209

A₁

1528

1464

0.958

210

A₁

1078

1049

0.973

211

3189

3006

0.943

212

1529

1467

0.959

213

1221

1182

0.968

214

CH₂F₂

Methane, difluoro-

A₁

3099

2948

0.951

215

A₁

1582

1508

0.953

216

A₁

1173

1111

0.947

217

A₁

544

529

0.972

218

A₂

1317

1262

0.958

219

B₁

3164

3014

0.953

220

B₁

1225

1178

0.962

221

B₂

1528

1435

0.939

222

B₂

1192

1090

0.914

223

CHF₃

Methane, trifluoro-

A₁

3174

3036

0.957

224

A₁

1192

1117

0.937

225

A₁

724

700

0.967

226

1466

1372

0.936

227

1248

1152

0.923

228

521

507

0.972

229

SiH₃F

monofluorosilane

A₁

2305

2206

0.957

230

A₁

1030

990

0.961

231

A₁

900

872

0.969

232

2308

2196

0.951

233

993

956

0.962

234

745

728

0.977

235

CH₃Cl

Methyl chloride

A₁

3125

2966

0.949

236

A₁

1417

1355

0.956

237

A₁

764

732

0.959

238

3231

3042

0.941

239

1515

1455

0.960

240

1053

1015

0.964

241

SiH₃Cl

chlorosilane

A₁

2308

2201

0.954

242

A₁

980

949

0.968

243

A₁

558

551

0.987

244

2320

2195

0.946

245

985

954

0.968

246

679

664

0.978

247

CH₂Cl₂

Methylene chloride

A₁

3175

2999

0.944

248

A₁

1498

1467

0.979

249

A₁

739

717

0.970

250

A₁

290

282

0.972

251

A₂

1204

1153

0.958

252

B₁

3255

3040

0.934

253

B₁

923

898

0.973

254

B₂

1325

1268

0.957

255

B₂

806

758

0.941

256

SiH₂Cl₂

dichlorosilane

A₁

2333

2224

0.953

257

A₁

985

954

0.969

258

A₁

536

527

0.984

259

A₁

188

0.998

260

A₂

733

710

0.969

261

B₁

2348

2237

0.953

262

B₁

613

602

0.982

263

B₂

904

876

0.969

264

B₂

600

590

0.983

265

CHCl₃

Chloroform

A₁

3230

3034

0.939

266

A₁

692

680

0.983

267

A₁

376

366

0.972

268

1274

1220

0.958

269

822

774

0.941

270

267

260

0.973

271

CF₂Cl₂

difluorodichloromethane

A₁

1189

1101

0.926

272

A₁

689

667

0.967

273

A₁

471

458

0.973

274

A₁

266

262

0.985

275

A₂

330

322

0.975

276

B₁

948

902

0.951

277

B₁

449

437

0.973

278

B₂

1277

1159

0.908

279

B₂

444

446

1.005

280

SiHCl₃

Trichlorosilane

A₁

2366

2261

0.956

281

A₁

503

499

0.992

282

A₁

255

254

0.997

283

828

811

0.979

284

614

600

0.977

285

175

176

1.004

286

C₂H₄

Ethylene

A_g

3208

3026

0.943

287

A_g

1706

1623

0.951

288

A_g

1396

1342

0.961

289

A_u

1073

1023

0.953

290

B_1u

3189

2989

0.937

291

B_1u

1494

1444

0.966

292

B_2g

971

940

0.968

293

B_2u

3295

3105

0.942

294

B_2u

833

826

0.992

295

B_3g

3270

3086

0.944

296

B_3g

1256

1217

0.969

297

B_3u

993

949

0.956

298

N₂H₄

Hydrazine

3619

3398

0.939

299

3523

3329

0.945

300

1723

1642

0.953

301

1380

1275

0.924

302

1159

1076

0.929

303

897

780

0.870

304

414

377

0.910

305

3624

3350

0.924

306

3512

3314

0.944

307

1711

1628

0.951

308

1339

1275

0.952

309

1076

966

0.898

310

CH₃CN

Acetonitrile

A₁

3112

2954

0.949

311

A₁

2377

2267

0.954

312

A₁

1442

1385

0.961

313

A₁

935

920

0.984

314

3198

3009

0.941

315

1507

1448

0.961

316

1079

1041

0.965

317

385

362

0.941

318

CH₃OH

Methyl alcohol

3919

3681

0.939

319

3176

3000

0.945

320

3054

2844

0.931

321

1550

1477

0.953

322

1520

1455

0.957

323

1421

1345

0.947

324

1119

1060

0.948

325

1087

1033

0.950

326

3110

2960

0.952

327

1534

1477

0.963

328

1202

1165

0.969

329

325

200

0.616

330

CHONH₂

formamide

3818

3564

0.933

331

3675

3439

0.936

332

3027

2854

0.943

333

1867

1754

0.939

334

1642

1577

0.961

335

1460

1390

0.952

336

1296

1258

0.971

337

1073

1046

0.975

338

569

581

1.021

339

1086

1021

0.940

340

645

603

0.934

341

138i

289

-2.098

342

CH₃SH

Methanethiol

3207

3000

0.935

343

3112

2931

0.942

344

2749

2597

0.945

345

1521

1475

0.970

346

1396

1335

0.956

347

1121

1074

0.958

348

814

803

0.987

349

738

708

0.959

350

3208

3000

0.935

351

1509

1430

0.947

352

995

976

0.981

353

CH₂CHF

Ethene, fluoro-

3327

3115

0.936

354

3256

3080

0.946

355

3223

3052

0.947

356

1751

1654

0.945

357

1446

1380

0.954

358

1362

1306

0.959

359

1210

1156

0.955

360

965

929

0.962

361

485

483

0.996

362

994

940

0.945

363

898

863

0.961

364

748

711

0.951

365

CH₂CF₂

Ethene, 1,1-difluoro-

A₁

3251

3070

0.944

366

A₁

1832

1728

0.943

367

A₁

1434

1360

0.948

368

A₁

970

926

0.954

369

A₁

565

550

0.974

370

A₂

746

714

0.957

371

B₁

843

803

0.952

372

B₁

662

611

0.923

373

B₂

3358

3154

0.939

374

B₂

1403

1302

0.928

375

B₂

991

955

0.964

376

B₂

442

438

0.991

377

C₂H₃Cl

Ethene, chloro-

3311

3121

0.943

378

3274

3086

0.943

379

3212

3030

0.943

380

1693

1608

0.950

381

1429

1368

0.957

382

1324

1279

0.966

383

1058

1030

0.973

384

742

720

0.971

385

399

395

0.989

386

995

941

0.946

387

943

896

0.950

388

640

620

0.968

389

CH₂CCl₂

Ethene, 1,1-dichloro-

A₁

3225

3035

0.941

390

A₁

1700

1627

0.957

391

A₁

1429

1400

0.979

392

A₁

620

603

0.972

393

A₁

302

299

0.990

394

A₂

716

686

0.959

395

B₁

927

875

0.944

396

B₁

473

460

0.973

397

B₂

3328

3130

0.941

398

B₂

1133

1095

0.966

399

B₂

829

800

0.965

400

B₂

377

372

0.986

401

CHClCHCl

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

A₁

3286

3077

0.936

402

A₁

1693

1587

0.938

403

A₁

1230

1179

0.959

404

A₁

740

711

0.961

405

A₁

170

173

1.015

406

A₂

926

876

0.945

407

A₂

420

406

0.967

408

B₁

735

697

0.949

409

B₂

3264

3072

0.941

410

B₂

1343

1303

0.970

411

B₂

883

857

0.970

412

B₂

582

571

0.982

413

CH₃CCH

propyne

A₁

3532

3334

0.944

414

A₁

3095

2918

0.943

415

A₁

2248

2124

0.945

416

A₁

1446

1382

0.956

417

A₁

949

931

0.981

418

3171

3008

0.949

419

1514

1452

0.959

420

1073

1053

0.981

421

627

633

1.010

422

328

1.000

423

CH₃NH₂

methyl amine

3553

3361

0.946

424

3130

2961

0.946

425

3045

2820

0.926

426

1701

1623

0.954

427

1536

1473

0.959

428

1493

1430

0.958

429

1211

1130

0.933

430

1088

1044

0.959

431

898

780

0.868

432

3634

3427

0.943

433

3168

2985

0.942

434

1553

1485

0.956

435

1382

1335

0.966

436

992

437

321

268

0.836

438

C₃H₃N

acrylonitrile

3308

3125

0.945

439

3248

3078

0.948

440

3211

3042

0.947

441

2359

2239

0.949

442

1702

1615

0.949

443

1465

1416

0.967

444

1337

1282

0.959

445

1120

1096

0.978

446

883

869

0.984

447

575

570

0.992

448

237

242

1.020

449

1023

972

0.950

450

1001

954

0.953

451

715

683

0.955

452

356

362

1.016

453

CH₃PH₂

Methyl phosphine

3200

3000

0.937

454

3102

2938

0.947

455

2448

2297

0.938

456

1509

1450

0.961

457

1364

1238

0.907

458

1151

1086

0.944

459

1020

977

0.958

460

753

740

0.982

461

700

677

0.967

462

3186

2992

0.939

463

2453

2312

0.942

464

1513

1450

0.959

465

1057

1017

0.962

466

236

207

0.876

467

CH₃CHO

Acetaldehyde

3207

3014

0.940

468

3087

2923

0.947

469

2971

2716

0.914

470

1857

1743

0.939

471

1496

1433

0.958

472

1459

1395

0.956

473

1411

1352

0.958

474

1148

1114

0.971

475

908

867

0.955

476

506

509

1.006

477

3159

2964

0.938

478

1504

1431

0.951

479

1157

1102

0.953

480

790

764

0.967

481

163

150

0.918

482

C₂H₄O

Ethylene oxide

A₁

3160

3006

0.951

483

A₁

1573

1467

0.933

484

A₁

1331

1267

0.952

485

A₁

1189

1146

0.964

486

A₁

930

857

0.921

487

A₂

3237

3063

0.946

488

A₂

1195

1050

0.879

489

A₂

1072

1020

0.952

490

B₁

3253

3065

0.942

491

B₁

1197

1146

0.958

492

B₁

829

797

0.961

493

B₂

3150

3006

0.954

494

B₂

1530

1459

0.953

495

B₂

1184

1159

0.979

496

B₂

894

824

0.921

497

CH₃ONO

Methyl nitrite

3227

3037

0.941

498

3108

2950

0.949

499

1720

1613

0.938

500

1526

1454

0.953

501

1481

1408

0.951

502

1224

1239

1.012

503

1078

991

0.919

504

917

838

0.914

505

760

627

0.825

506

382

346

0.906

507

3191

2991

0.937

508

1512

1438

0.952

509

1190

1143

0.960

510

362

511

232

186

0.803

512

C₂H₄S

Thiirane

A₁

3190

3014

0.945

513

A₁

1523

1457

0.956

514

A₁

662

627

0.947

515

B₁

845

824

0.976

516

B₂

3186

3013

0.946

517

B₂

1103

1051

0.952

518

CH₃COF

Acetyl fluoride

3231

3043

0.942

519

3112

2955

0.950

520

1963

1870

0.953

521

1499

1440

0.960

522

1437

1378

0.959

523

1274

1188

0.933

524

1037

1000

0.965

525

886

826

0.933

526

616

598

0.971

527

414

420

1.016

528

3189

3004

0.942

529

1505

1437

0.955

530

1093

1054

0.964

531

587

567

0.967

532

142

123

0.865

533

CH₃COCl

Acetyl Chloride

3217

3027

0.941

534

3109

2948

0.948

535

1926

1818

0.944

536

1494

1415

0.947

537

1422

1368

0.962

538

1143

1108

0.969

539

986

956

0.970

540

627

604

0.964

541

460

445

0.968

542

347

348

1.003

543

3195

2990

0.936

544

1498

1431

0.955

545

1066

1032

0.968

546

530

518

0.977

547

154

166

1.078

548

C₂H₆

Ethane

A_1g

3091

2954

0.956

549

A_1g

1458

1388

0.952

550

A_1g

1027

995

0.969

551

A_1u

314

289

0.921

552

A_2u

3090

2896

0.937

553

A_2u

1436

1379

0.960

554

E_g

3154

2969

0.941

555

E_g

1537

1468

0.955

556

E_g

1244

1190

0.957

557

E_u

3176

2985

0.940

558

E_u

1540

1469

0.954

559

E_u

832

822

0.988

560

CH₃COOH

Acetic acid

3840

3583

0.933

561

3228

3051

0.945

562

3111

2944

0.946

563

1899

1788

0.942

564

1503

1430

0.952

565

1452

1382

0.952

566

1384

1264

0.913

567

1252

1182

0.944

568

1024

989

0.966

569

887

847

0.955

570

594

657

1.106

571

421

572

3187

2996

0.940

573

1506

1430

0.949

574

1090

1048

0.961

575

683

642

0.940

576

557

534

0.959

577

0.979

578

CH₃OCHO

methyl formate

3221

3045

0.945

579

3117

2969

0.953

580

3109

2943

0.947

581

1864

1754

0.941

582

1531

1454

0.950

583

1504

1445

0.961

584

1437

1371

0.954

585

1277

1207

0.945

586

1224

1166

0.952

587

984

925

0.940

588

794

767

0.966

589

316

318

1.006

590

3193

3012

0.943

591

1518

1443

0.950

592

1208

1168

0.967

593

1082

1032

0.954

594

347

332

0.958

595

157

130

0.826

596

CH₃CHF₂

Ethane, 1,1-difluoro-

3200

3015

0.942

100

597

3116

2975

0.955

100

598

3106

2964

0.954

100

599

1515

1457

0.961

100

600

1477

1413

0.957

100

601

1422

1357

0.954

100

602

1209

1171

0.969

100

603

1176

1140

0.970

100

604

896

868

0.969

100

605

581

569

0.979

100

606

473

468

0.989

100

607

3198

100

608

1520

100

609

1450

1362

0.939

100

610

1219

1135

0.931

100

611

997

942

0.945

100

612

380

100

613

244

100

614

CH₃CH₂Cl

Ethyl chloride

3174

2967

0.935

101

615

3142

2946

0.938

101

616

3094

2881

0.931

101

617

1533

1463

0.955

101

618

1523

1448

0.951

101

619

1444

1385

0.959

101

620

1348

1289

0.956

101

621

1109

1081

0.975

101

622

1009

974

0.966

101

623

705

677

0.960

101

624

337

336

0.998

101

625

3209

3014

0.939

101

626

3184

2986

0.938

101

627

1518

1448

0.954

101

628

1298

1251

0.964

101

629

1100

974

0.885

101

630

797

786

0.986

101

631

267

251

0.941

101

632

C₃H₆

Cyclopropane

A₁'

3201

3038

0.949

102

633

A₁'

1551

1479

0.954

102

634

A₁'

1238

1188

0.959

102

635

A₁"

1181

1126

0.953

102

636

A₂'

1114

1070

0.960

102

637

A₂"

3293

3103

0.942

102

638

A₂"

864

854

0.988

102

639

3190

3025

0.948

102

640

1497

1438

0.961

102

641

1089

1029

0.945

102

642

920

866

0.941

102

643

3274

3082

0.941

102

644

1234

1188

0.963

102

645

749

739

0.987

102

646

CH₂CHCH₃

Propene

3279

3090

0.942

103

647

3201

3013

0.941

103

648

3188

2991

0.938

103

649

3167

2954

0.933

103

650

3079

2871

0.933

103

651

1737

1650

0.950

103

652

1527

1470

0.962

103

653

1478

1420

0.961

103

654

1437

1378

0.959

103

655

1344

1297

0.965

103

656

1210

1171

0.968

103

657

956

963

1.007

103

658

943

920

0.976

103

659

424

428

1.009

103

660

3142

2954

0.940

103

661

1515

1443

0.953

103

662

1087

1045

0.961

103

663

1043

991

0.950

103

664

956

912

0.954

103

665

595

578

0.972

103

666

203

174

0.858

103

667

CH₃CH₂OH

Ethanol

3912

3653

0.934

104

668

3178

2984

0.939

104

669

3096

2939

0.950

104

670

3041

2900

0.954

104

671

1569

1490

0.950

104

672

1534

1464

0.954

104

673

1498

1412

0.942

104

674

1430

1371

0.959

104

675

1309

1256

0.959

104

676

1151

1091

0.948

104

677

1065

1028

0.965

104

678

926

888

0.958

104

679

418

417

0.997

104

680

3183

2991

0.940

104

681

3073

2910

0.947

104

682

1515

1446

0.954

104

683

1324

1275

0.963

104

684

1209

1161

0.960

104

685

828

812

0.980

104

686

298

251

0.843

104

687

249

200

0.803

104

688

CH₃OCH₃

Dimethyl ether

A₁

3176

2996

0.943

105

689

A₁

3039

2817

0.927

105

690

A₁

1556

1464

0.941

105

691

A₁

1528

1452

0.950

105

692

A₁

1305

1244

0.953

105

693

A₁

985

928

0.942

105

694

A₁

430

418

0.972

105

695

A₂

3088

2952

0.956

105

696

A₂

1518

1464

0.964

105

697

A₂

1192

1150

0.965

105

698

A₂

216

203

0.940

105

699

B₁

3085

2925

0.948

105

700

B₁

1529

1464

0.958

105

701

B₁

1228

1179

0.960

105

702

B₁

267

242

0.907

105

703

B₂

3174

2996

0.944

105

704

B₂

3029

2817

0.930

105

705

B₂

1536

1464

0.953

105

706

B₂

1494

1452

0.972

105

707

B₂

1245

1227

0.986

105

708

B₂

1154

1102

0.955

105

709

CH₃CH₂SH

ethanethiol

3173

2966

0.935

106

710

3187

2980

0.935

106

711

3167

2967

0.937

106

712

3119

2872

0.921

106

713

3093

2872

0.929

106

714

3159

2930

0.927

106

715

3118

2902

0.931

106

716

2746

2580

0.940

106

717

1536

1453

0.946

106

718

3087

2875

0.931

106

719

2740

2591

0.945

106

720

1524

1453

0.954

106

721

1444

1385

0.959

106

722

1531

1462

0.955

106

723

1524

1452

0.952

106

724

1332

1309

0.983

106

725

1134

1097

0.967

106

726

1512

1437

0.951

106

727

1443

1377

0.954

106

728

1017

978

0.962

106

729

882

870

0.986

106

730

1339

1269

0.948

106

731

1304

1246

0.955

106

732

702

660

0.940

106

733

307

332

1.081

106

734

1145

1093

0.955

106

735

1089

1051

0.965

106

736

3186

2966

0.931

106

737

3165

2930

0.926

106

738

1010

970

0.960

106

739

889

867

0.975

106

740

1526

1453

0.952

106

741

1292

1269

0.983

106

742

748

735

0.982

106

743

688

658

0.957

106

744

1066

1049

0.984

106

745

800

745

0.931

106

746

333

319

0.957

106

747

264

106

748

216

106

749

CH₃SCH₃

Dimethyl sulfide

A₁

3196

2997

0.938

107

750

A₁

3091

2925

0.946

107

751

A₁

1521

1447

0.951

107

752

A₁

1406

1337

0.951

107

753

A₁

1075

1030

0.958

107

754

A₁

724

695

0.960

107

755

A₁

269

280

1.040

107

756

A₂

3182

2970

0.933

107

757

A₂

1498

1427

0.953

107

758

A₂

976

946

0.969

107

759

A₂

187

175

0.938

107

760

B₁

3176

2970

0.935

107

761

B₁

1508

1439

0.954

107

762

B₁

1012

973

0.962

107

763

B₁

194

183

0.945

107

764

B₂

3196

2999

0.938

107

765

B₂

3093

2919

0.944

107

766

B₂

1513

1442

0.953

107

767

B₂

1381

1315

0.952

107

768

B₂

934

903

0.967

107

769

B₂

779

742

0.953

107

770

CH₂CCHCH₃

1,2-Butadiene

3197

3061

0.958

108

771

3185

3010

0.945

108

772

3180

2965

0.932

108

773

3084

2905

0.942

108

774

2091

1970

0.942

108

775

1535

1453

0.946

108

776

1503

1437

0.956

108

777

1441

1389

0.964

108

778

1388

1330

0.958

108

779

1166

1132

0.971

108

780

1111

1074

0.966

108

781

896

876

0.978

108

782

889

859

0.966

108

783

573

555

0.968

108

784

211

210

0.997

108

785

3266

3061

0.937

108

786

3148

2965

0.942

108

787

1517

1453

0.958

108

788

1079

1110

1.029

108

789

1042

1011

0.970

108

790

908

842

0.927

108

791

544

523

0.961

108

792

347

322

0.929

108

793

C₄H₆

Cyclobutene

A₁

3268

3060

0.936

109

794

A₁

3104

2935

0.946

109

795

A₁

1651

1570

0.951

109

796

A₁

1526

1450

0.950

109

797

A₁

1255

1276

1.017

109

798

A₁

1154

1186

1.027

109

799

A₁

1024

1113

1.087

109

800

A₁

923

886

0.960

109

801

A₂

3142

2955

0.940

109

802

A₂

1201

1276

1.062

109

803

A₂

1053

1081

1.027

109

804

A₂

950

850

0.894

109

805

A₂

310

325

1.049

109

806

B₁

3157

2955

0.936

109

807

B₁

1123

1074

0.957

109

808

B₁

886

846

0.955

109

809

B₁

666

635

0.954

109

810

B₂

3236

3047

0.942

109

811

B₂

3097

2916

0.941

109

812

B₂

1503

1427

0.949

109

813

B₂

1347

1294

0.960

109

814

B₂

1261

1214

0.963

109

815

B₂

923

888

0.962

109

816

B₂

871

740

0.849

109

817

C₄H₆

Methylenecyclopropane

A₁

3183

3010

0.946

110

818

A₁

3173

3002

0.946

110

819

A₁

1876

1743

0.929

110

820

A₁

1514

1437

0.949

110

821

A₁

1471

1410

0.959

110

822

A₁

1090

1036

0.951

110

823

A₁

1069

1002

0.937

110

824

A₁

764

723

0.946

110

825

A₂

3250

3051

0.939

110

826

A₂

1194

1144

0.958

110

827

A₂

974

937

0.962

110

828

A₂

632

616

0.975

110

829

B₁

3262

3071

0.941

110

830

B₁

1120

1072

0.957

110

831

B₁

941

889

0.945

110

832

B₁

767

748

0.975

110

833

B₁

304

360

1.184

110

834

B₂

3269

3086

0.944

110

835

B₂

3169

2999

0.946

110

836

B₂

1476

1353

0.916

110

837

B₂

1170

1174

1.003

110

838

B₂

1104

1125

1.019

110

839

B₂

928

792

0.853

110

840

B₂

360

290

0.806

110

841

C₄H₆

Bicyclo[1.1.0]butane

A₁

3317

3131

0.944

111

842

A₁

3228

3044

0.943

111

843

A₁

3126

2935

0.939

111

844

A₁

1559

1501

0.963

111

845

A₁

1325

1266

0.956

111

846

A₁

1130

1081

0.957

111

847

A₁

905

839

0.927

111

848

A₁

710

657

0.925

111

849

A₁

435

423

0.972

111

850

A₂

1204

1172

0.974

111

851

A₂

1109

1063

0.958

111

852

A₂

948

909

0.959

111

853

A₂

880

838

0.953

111

854

B₁

3303

3120

0.944

111

855

B₁

1201

1110

0.924

111

856

B₁

1160

1092

0.941

111

857

B₁

1030

980

0.952

111

858

B₁

781

737

0.944

111

859

B₂

3229

3044

0.943

111

860

B₂

3130

2969

0.949

111

861

B₂

1518

1485

0.978

111

862

B₂

1347

1261

0.936

111

863

B₂

1121

1081

0.964

111

864

B₂

961

935

0.973

111

865

CH₃CH₂NH₂

Ethylamine

3537

3345

0.946

112

866

3157

2985

0.946

112

867

3095

2840

0.917

112

868

3076

2860

0.930

112

869

1699

1622

0.955

112

870

1541

1487

0.965

112

871

1523

1465

0.962

112

872

1441

1378

0.956

112

873

1408

1397

0.993

112

874

1184

1016

0.858

112

875

1101

1086

0.987

112

876

934

892

0.955

112

877

896

773

0.862

112

878

405

403

0.995

112

879

3619

3412

0.943

112

880

3159

2924

0.926

112

881

3131

2906

0.928

112

882

1528

1455

0.952

112

883

1418

1238

0.873

112

884

1295

1293

0.998

112

885

1023

1117

1.092

112

886

785

816

1.039

112

887

301

259

0.861

112

888

257

218

0.849

112

889

CH₃CH₂CHO

Propanal

3182

2981

0.937

113

890

3103

2904

0.936

113

891

3077

2895

0.941

113

892

2968

2809

0.947

113

893

1852

1743

0.941

113

894

1531

1460

0.954

113

895

1493

1416

0.949

113

896

1456

1390

0.955

113

897

1440

1376

0.956

113

898

1398

1335

0.955

113

899

1134

1093

0.964

113

900

1019

993

0.974

113

901

879

848

0.965

113

902

677

668

0.987

113

903

261

271

1.037

113

904

3187

2992

0.939

113

905

3111

2942

0.946

113

906

1526

1451

0.951

113

907

1304

1250

0.959

113

908

1170

1118

0.955

113

909

915

892

0.975

113

910

688

660

0.960

113

911

239

220

0.922

113

912

142

135

0.952

113

913

C₃H₆S

Thietane

3195

2994

0.937

114

914

3165

2972

0.939

114

915

3127

2946

0.942

114

916

3111

2903

0.933

114

917

1540

1470

0.955

114

918

1512

1452

0.960

114

919

1286

1224

0.952

114

920

1230

1183

0.962

114

921

1008

975

0.967

114

922

968

933

0.964

114

923

878

845

0.963

114

924

723

700

0.968

114

925

546

529

0.969

114

926

163

114

927

3191

2994

0.938

114

928

3126

2950

0.944

114

929

1514

1454

0.960

114

930

1337

1281

0.958

114

931

1279

1229

0.961

114

932

1216

1165

0.958

114

933

1053

1011

0.960

114

934

1009

986

0.978

114

935

836

823

0.984

114

936

709

677

0.954

114

937

C₃H₈

Propane

A₁

3162

2977

0.941

115

938

A₁

3085

2962

0.960

115

939

A₁

3082

2887

0.937

115

940

A₁

1547

1476

0.954

115

941

A₁

1525

1462

0.959

115

942

A₁

1453

1392

0.958

115

943

A₁

1200

1158

0.965

115

944

A₁

898

869

0.968

115

945

A₁

368

369

1.003

115

946

A₂

3153

2967

0.941

115

947

A₂

1524

1451

0.952

115

948

A₂

1339

1278

0.954

115

949

A₂

920

940

1.022

115

950

A₂

225

216

0.958

115

951

B₁

3162

2973

0.940

115

952

B₁

3118

2968

0.952

115

953

B₁

1541

1472

0.955

115

954

B₁

1238

1192

0.963

115

955

B₁

758

748

0.986

115

956

B₁

281

268

0.955

115

957

B₂

3160

2968

0.939

115

958

B₂

3080

2887

0.937

115

959

B₂

1532

1464

0.956

115

960

B₂

1440

1378

0.957

115

961

B₂

1394

1338

0.960

115

962

B₂

1088

1054

0.968

115

963

B₂

944

922

0.977

115

964

C₃H₇N

Cyclopropylamine

3548

3348

0.944

116

965

3294

3100

0.941

116

966

3198

3032

0.948

116

967

3145

2975

0.946

116

968

1694

1617

0.955

116

969

1539

1456

0.946

116

970

1444

1374

0.952

116

971

1265

1214

0.960

116

972

1202

1168

0.972

116

973

1087

1150

1.058

116

974

1041

1020

0.979

116

975

894

989

1.106

116

976

840

805

0.958

116

977

784

762

0.972

116

978

408

1.000

116

979

3631

3412

0.940

116

980

3282

3100

0.945

116

981

3191

3023

0.947

116

982

1479

1424

0.963

116

983

1302

1104

0.848

116

984

1220

1045

0.857

116

985

1161

1026

0.884

116

986

1101

940

0.854

116

987

935

884

0.945

116

988

858

830

0.968

116

989

404

396

0.979

116

990

279

254

0.911

116

991

CH₃CHClCH₃

Propane, 2-chloro-

3191

3005

0.942

117

992

3171

2955

0.932

117

993

3143

2927

0.931

117

994

3090

2878

0.931

117

995

1537

1472

0.958

117

996

1524

1454

0.954

117

997

1451

1390

0.958

117

998

1320

1270

0.962

117

999

1210

1163

0.961

117

1000

1103

1065

0.966

117

1001

923

888

0.962

117

1002

659

633

0.960

117

1003

426

418

0.982

117

1004

341

336

0.986

117

1005

279

253

0.905

117

1006

3186

2997

0.941

117

1007

3165

2985

0.943

117

1008

3086

2947

0.955

117

1009

1517

1472

0.971

117

1010

1513

1454

0.961

117

1011

1438

1377

0.957

117

1012

1386

1334

0.963

117

1013

1174

1123

0.956

117

1014

972

1.000

117

1015

953

936

0.982

117

1016

328

317

0.966

117

1017

249

276

1.109

117

1018

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

A₁

3191

2989

0.937

118

1019

A₁

3174

2941

0.927

118

1020

A₁

3076

2911

0.946

118

1021

A₁

1755

1661

0.947

118

1022

A₁

1533

1470

0.959

118

1023

A₁

1476

1416

0.959

118

1024

A₁

1441

1366

0.948

118

1025

A₁

1102

1064

0.966

118

1026

A₁

830

801

0.965

118

1027

A₁

374

383

1.023

118

1028

A₂

3132

2970

0.948

118

1029

A₂

1505

1459

0.970

118

1030

A₂

1037

1076

1.037

118

1031

A₂

719

118

1032

A₂

172

193

1.123

118

1033

B₁

3135

2945

0.939

118

1034

B₁

1522

1444

0.949

118

1035

B₁

1121

1079

0.962

118

1036

B₁

941

890

0.946

118

1037

B₁

436

429

0.984

118

1038

B₁

211

196

0.929

118

1039

B₂

3275

3086

0.942

118

1040

B₂

3171

2980

0.940

118

1041

B₂

3072

2893

0.942

118

1042

B₂

1519

1458

0.960

118

1043

B₂

1445

1381

0.956

118

1044

B₂

1326

1282

0.967

118

1045

B₂

1004

1043

1.038

118

1046

B₂

980

974

0.994

118

1047

B₂

434

430

0.992

118

1048

CH₃CHCHCH₃

2-Butene, (Z)-

A₁

3208

3033

0.945

119

1049

A₁

3190

2965

0.929

119

1050

A₁

3084

2878

0.933

119

1051

A₁

1768

1669

0.944

119

1052

A₁

1531

1448

0.946

119

1053

A₁

1453

1397

0.962

119

1054

A₁

1310

1261

0.962

119

1055

A₁

1040

986

0.948

119

1056

A₁

883

880

0.997

119

1057

A₁

297

290

0.977

119

1058

A₂

3139

2988

0.952

119

1059

A₂

1515

1464

0.966

119

1060

A₂

1074

1037

0.965

119

1061

A₂

1021

880

0.862

119

1062

A₂

394

396

1.005

119

1063

B₁

3139

2965

0.945

119

1064

B₁

1521

1448

0.952

119

1065

B₁

1085

986

0.909

119

1066

B₁

712

673

0.945

119

1067

B₂

3187

3033

0.952

119

1068

B₂

3172

2965

0.935

119

1069

B₂

3081

2900

0.941

119

1070

B₂

1522

1448

0.951

119

1071

B₂

1466

1420

0.968

119

1072

B₂

1415

1397

0.987

119

1073

B₂

1174

1135

0.967

119

1074

B₂

1000

986

0.986

119

1075

B₂

567

583

1.029

119

1076

N(CH₃)₃

Trimethylamine

A₁

3122

2953

0.946

120

1077

A₁

3003

2775

0.924

120

1078

A₁

1539

1459

0.948

120

1079

A₁

1517

1444

0.952

120

1080

A₁

1242

1186

0.955

120

1081

A₁

862

828

0.961

120

1082

A₁

373

367

0.983

120

1083

A₂

3162

2977

0.942

120

1084

A₂

1524

1453

0.953

120

1085

A₂

1086

1046

0.964

120

1086

A₂

252

255

1.013

120

1087

3167

2981

0.941

120

1088

3118

2953

0.947

120

1089

2993

2776

0.928

120

1090

1545

1471

0.952

120

1091

1517

1444

0.952

120

1092

1473

1409

0.957

120

1093

1342

1275

0.950

120

1094

1142

1103

0.966

120

1095

1089

1043

0.958

120

1096

428

424

0.989

120

1097

284

281

0.991

120

1098

CH₃CH(CH₃)CH₃

Isobutane

A₁

3156

2965

0.940

121

1099

A₁

3079

2904

0.943

121

1100

A₁

3070

2880

0.938

121

1101

A₁

1547

1477

0.955

121

1102

A₁

1460

1394

0.955

121

1103

A₁

1235

1177

0.953

121

1104

A₁

821

797

0.971

121

1105

A₁

433

426

0.984

121

1106

A₂

3154

121

1107

A₂

1516

121

1108

A₂

969

121

1109

A₂

216

198

0.915

121

1110

3158

2962

0.938

121

1111

3147

2951

0.938

121

1112

3073

2887

0.939

121

1113

1540

1468

0.953

121

1114

1521

1459

0.959

121

1115

1435

1371

0.955

121

1116

1389

1330

0.958

121

1117

1220

1166

0.956

121

1118

1000

961

0.961

121

1119

937

918

0.980

121

1120

365

367

1.005

121

1121

268

280

1.043

121

1122

How do we calculate the scaling factor?

Histogram of vibrational frequency ratios

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

900

800

700

600

500

400

300

200

100

0.70

0.75

0.80

0.85

0.90

0.95

1.00

1.05

1.10

1.15

1.20

1.25

1.30

1.35

Ratio of experimental frequency to calculated frequency

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