CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

B2PLYP=FULL/3-21G

Scale factor	How many	Source
Molecules	Vibrations
0.952 ± 0.047	214	3176	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.952 ± 0.047

214

3176

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4515	4161	0.922	1	1
LiH	Lithium Hydride	1	Σ	1398	1360	0.973	2	2
CH	Methylidyne	1	Σ	2703	2733	1.011	3	3
CN	Cyano radical	1	Σ	2050	2042	0.996	4	4
N₂	Nitrogen diatomic	1	Σ_g	2134	2330	1.092	5	5
		1	Σ_g	1499	1733	1.157	5	6
OH	Hydroxyl radical	1	Σ	3307	3570	1.080	6	7
CO	Carbon monoxide	1	Σ	2009	2143	1.067	7	8
HF	Hydrogen fluoride	1	Σ	3690	3961	1.074	8	9
CF	Fluoromethylidyne	1	Σ	1248	1286	1.031	9	10
F₂	Fluorine diatomic	1	Σ_g	1092	894	0.818	10	11
NaF	sodium fluoride	1	Σ	572	529	0.924	11	12
HCl	Hydrogen chloride	1	Σ	2686	2886	1.074	12	13
LiCl	lithium chloride	1	Σ	628	634	1.010	13	14
CCl	carbon monochloride	1	Σ	651	866	1.330	14	15
NaCl	Sodium Chloride	1	Σ	349	361	1.035	15	16
Cl₂	Chlorine diatomic	1	Σ_g	458	554	1.209	16	17
MgH₂	magnesium dihydride	2	Σ_u	1653	1572	0.951	17	18
		3	Π_u	482	440	0.913	17	19
HCN	Hydrogen cyanide	1	Σ	3512	3312	0.943	18	20
		2	Σ	2087	2089	1.001	18	21
		3	Π	882	712	0.808	18	22
H₂O	Water	1	A₁	3463	3657	1.056	19	23
		2	A₁	1708	1595	0.934	19	24
		3	B₂	3612	3756	1.040	19	25
LiOH	lithium hydroxide	1	Σ	3698	3688	0.997	20	26
		2	Σ	1133	871	0.768	20	27
		3	Π	447	257	0.574	20	28
HCO	Formyl radical	1	A'	2703	2434	0.901	21	29
		2	A'	1764	1868	1.059	21	30
		3	A'	1133	1081	0.954	21	31
HO₂	Hydroperoxy radical	1	A'	3337	3436	1.030	22	32
		2	A'	1346	1392	1.034	22	33
		3	A'	1120	1098	0.980	22	34
CO₂	Carbon dioxide	1	Σ_g	1253	1333	1.063	23	35
		2	Σ_u	2311	2349	1.016	23	36
		3	Π_u	569	667	1.171	23	37
H₂S	Hydrogen sulfide	1	A₁	2486	2615	1.052	24	38
		2	A₁	1232	1183	0.960	24	39
		3	B₂	2510	2626	1.046	24	40
OCS	Carbonyl sulfide	1	Σ	2013	2062	1.024	25	41
		2	Σ	795	859	1.080	25	42
		3	Π	522	520	0.996	25	43
SO₂	Sulfur dioxide	1	A₁	855	1151	1.347	26	44
		2	A₁	405	518	1.277	26	45
		3	B₂	1010	1362	1.349	26	46
CS₂	Carbon disulfide	1	Σ_g	601	658	1.094	27	47
		2	Σ_u	1477	1535	1.039	27	48
		3	Π_u	380	397	1.046	27	49
CF₂	Difluoromethylene	1	A₁	1189	1225	1.031	28	50
		2	A₁	606	667	1.101	28	51
		3	B₂	1138	1114	0.979	28	52
NF₂	Difluoroamino radical	1	A₁	1032	1075	1.042	29	53
		2	A₁	470	573	1.219	29	54
		3	B₂	964	942	0.978	29	55
ClNO	Nitrosyl chloride	1	A'	1488	1800	1.210	30	56
		2	A'	570	596	1.045	30	57
		3	A'	323	332	1.029	30	58
C₂H₂	Acetylene	1	Σ_g	3556	3374	0.949	31	59
		2	Σ_g	2044	1974	0.966	31	60
		3	Σ_u	3452	3289	0.953	31	61
		4	Π_g	659	612	0.928	31	62
		5	Π_u	778	730	0.939	31	63
NH₃	Ammonia	1	A₁	3426	3337	0.974	32	64
		2	A₁	834	950	1.139	32	65
		3	E	3579	3444	0.962	32	66
		4	E	1771	1627	0.919	32	67
C₂N₂	Cyanogen	1	Σ_g	2364	2330	0.986	33	68
		2	Σ_g	878	846	0.963	33	69
		3	Σ_u	2154	2158	1.002	33	70
		4	Π_g	771	503	0.653	33	71
		5	Π_u	314	234	0.745	33	72
H₂CO	Formaldehyde	1	A₁	2954	2782	0.942	34	73
		2	A₁	1734	1746	1.007	34	74
		3	A₁	1566	1500	0.958	34	75
		4	B₁	1224	1167	0.953	34	76
		5	B₂	3006	2843	0.946	34	77
		6	B₂	1292	1249	0.967	34	78
H₂O₂	Hydrogen peroxide	1	A	3444	3599	1.045	35	79
		2	A	1486	1402	0.944	35	80
		3	A	978	877	0.896	35	81
		4	A	117	371	3.173	35	82
		5	B	3469	3608	1.040	35	83
		6	B	1165	1266	1.087	35	84
H₂CS	Thioformaldehyde	1	A₁	3146	2971	0.944	36	85
		2	A₁	1553	1456	0.937	36	86
		3	A₁	986	1059	1.074	36	87
		4	B₁	1035	990	0.956	36	88
		5	B₂	3245	3025	0.932	36	89
		6	B₂	1032	991	0.960	36	90
SO₃	Sulfur trioxide	1	A₁'	805	1065	1.323	37	91
		2	A₂"	298	498	1.671	37	92
		3	E'	1122	1391	1.240	37	93
		4	E'	397	530	1.336	37	94
CF₂O	Carbonic difluoride	1	A₁	1913	1928	1.008	38	95
		2	A₁	941	965	1.026	38	96
		3	A₁	551	584	1.061	38	97
		4	B₁	735	774	1.054	38	98
		5	B₂	1287	1249	0.970	38	99
		6	B₂	611	626	1.024	38	100
CF₃	Trifluoromethyl radical	1	A₁	1046	1089	1.041	39	101
		2	A₁	654	701	1.072	39	102
		3	E	1302	1260	0.968	39	103
		4	E	475	509	1.071	39	104
NF₃	Nitrogen trifluoride	1	A₁	960	1032	1.075	40	105
		2	A₁	540	647	1.197	40	106
		3	E	914	907	0.992	40	107
		4	E	399	492	1.233	40	108
CH₄	Methane	1	A₁	3077	2917	0.948	41	109
		2	E	1658	1534	0.925	41	110
		3	T₂	3179	3019	0.950	41	111
		4	T₂	1436	1306	0.909	41	112
CH₂NH	Methanimine	1	A'	3287	3263	0.993	42	113
		2	A'	3167	3024	0.955	42	114
		3	A'	3051	2914	0.955	42	115
		4	A'	1690	1638	0.970	42	116
		5	A'	1530	1452	0.949	42	117
		6	A'	1380	1344	0.974	42	118
		7	A'	1107	1058	0.956	42	119
		8	A"	1193	1127	0.945	42	120
		9	A"	1119	1061	0.948	42	121
CH₂CO	Ketene	1	A₁	3227	3070	0.952	43	122
		2	A₁	2177	2152	0.988	43	123
		3	A₁	1481	1388	0.937	43	124
		4	A₁	1171	1118	0.954	43	125
		5	B₁	722	588	0.814	43	126
		6	B₁	588	528	0.898	43	127
		7	B₂	3312	3166	0.956	43	128
		8	B₂	1068	977	0.915	43	129
		9	B₂	487	433	0.889	43	130
HCOOH	Formic acid	1	A'	3474	3570	1.028	44	131
		2	A'	3132	2943	0.940	44	132
		3	A'	1733	1770	1.022	44	133
		4	A'	1441	1387	0.963	44	134
		5	A'	1336	1229	0.920	44	135
		6	A'	1061	1105	1.042	44	136
		7	A'	607	625	1.029	44	137
		8	A"	1079	1033	0.957	44	138
		9	A"	688	638	0.928	44	139
HNO₃	Nitric acid	1	A'	3399	3550	1.045	45	140
		2	A'	1511	1708	1.131	45	141
		3	A'	1218	1331	1.093	45	142
		4	A'	1104	1325	1.200	45	143
		5	A'	813	879	1.081	45	144
		6	A'	578	647	1.119	45	145
		7	A'	483	579	1.200	45	146
		8	A"	645	762	1.181	45	147
		9	A"	477	456	0.956	45	148
C₃O₂	Carbon suboxide	1	Σ_g	2174	2196	1.010	46	149
		2	Σ_g	772	786	1.019	46	150
		3	Σ_u	2436	2258	0.927	46	151
		4	Σ_u	1569	1573	1.002	46	152
		5	Π_g	629	573	0.911	46	153
		6	Π_u	772	550	0.712	46	154
		7	Π_u	140	61	0.437	46	155
CH₃F	Methyl fluoride	1	A₁	3072	2930	0.954	47	156
		2	A₁	1578	1464	0.928	47	157
		3	A₁	1061	1049	0.989	47	158
		4	E	3133	3006	0.959	47	159
		5	E	1590	1467	0.923	47	160
		6	E	1201	1182	0.985	47	161
CH₂F₂	Methane, difluoro-	1	A₁	3101	2948	0.951	48	162
		2	A₁	1626	1508	0.927	48	163
		3	A₁	1090	1111	1.019	48	164
		4	A₁	497	529	1.064	48	165
		5	A₂	1294	1262	0.975	48	166
		6	B₁	3155	3014	0.955	48	167
		7	B₁	1181	1178	0.997	48	168
		8	B₂	1531	1435	0.937	48	169
		9	B₂	1140	1090	0.956	48	170
CHF₃	Methane, trifluoro-	1	A₁	3199	3036	0.949	49	171
		2	A₁	1120	1117	0.997	49	172
		3	A₁	659	700	1.062	49	173
		4	E	1466	1372	0.936	49	174
		5	E	1205	1152	0.956	49	175
		6	E	479	507	1.058	49	176
CH₃Cl	Methyl chloride	1	A₁	3145	2966	0.943	50	177
		2	A₁	1409	1355	0.961	50	178
		3	A₁	636	732	1.151	50	179
		4	E	3260	3042	0.933	50	180
		5	E	1556	1455	0.935	50	181
		6	E	1023	1015	0.992	50	182
CH₂Cl₂	Methylene chloride	1	A₁	3210	2999	0.934	51	183
		2	A₁	1500	1467	0.978	51	184
		3	A₁	632	717	1.134	51	185
		4	A₁	256	282	1.103	51	186
		5	A₂	1166	1153	0.989	51	187
		6	B₁	3312	3040	0.918	51	188
		7	B₁	875	898	1.027	51	189
		8	B₂	1292	1268	0.982	51	190
		9	B₂	666	758	1.139	51	191
CF₃Cl	Methane, chlorotrifluoro-	1	A₁	1053	1105	1.049	52	192
		2	A₁	712	781	1.097	52	193
		3	A₁	391	476	1.218	52	194
		4	E	1317	1212	0.921	52	195
		5	E	525	563	1.072	52	196
		6	E	305	350	1.146	52	197
SiH₂Cl₂	dichlorosilane	1	A₁	2282	2224	0.974	53	198
		2	A₁	925	954	1.032	53	199
		3	A₁	448	527	1.177	53	200
		4	A₁	166	188	1.130	53	201
		5	A₂	702	710	1.011	53	202
		6	B₁	2313	2237	0.967	53	203
		7	B₁	545	602	1.106	53	204
		8	B₂	859	876	1.020	53	205
		9	B₂	508	590	1.161	53	206
CHCl₃	Chloroform	1	A₁	3275	3034	0.926	54	207
		2	A₁	597	680	1.140	54	208
		3	A₁	326	366	1.122	54	209
		4	E	1224	1220	0.997	54	210
		5	E	691	774	1.121	54	211
		6	E	238	260	1.092	54	212
CF₂Cl₂	difluorodichloromethane	1	A₁	1123	1101	0.980	55	213
		2	A₁	601	667	1.110	55	214
		3	A₁	385	458	1.191	55	215
		4	A₁	231	262	1.132	55	216
		5	A₂	282	322	1.142	55	217
		6	B₁	774	902	1.166	55	218
		7	B₁	373	437	1.172	55	219
		8	B₂	1277	1159	0.908	55	220
		9	B₂	372	446	1.199	55	221
CCl₄	Carbon tetrachloride	1	A₁	399	459	1.150	56	222
		2	E	201	217	1.082	56	223
		3	T₂	713	776	1.089	56	224
		4	T₂	287	314	1.096	56	225
C₂H₄	Ethylene	1	A_g	3188	3026	0.949	57	226
		2	A_g	1707	1623	0.951	57	227
		3	A_g	1435	1342	0.935	57	228
		4	A_u	1089	1023	0.940	57	229
		5	B_1u	3171	2989	0.942	57	230
		6	B_1u	1556	1444	0.928	57	231
		7	B_2g	999	940	0.940	57	232
		8	B_2u	3271	3105	0.949	57	233
		9	B_2u	885	826	0.933	57	234
		10	B_3g	3241	3086	0.952	57	235
		11	B_3g	1299	1217	0.937	57	236
		12	B_3u	1001	949	0.948	57	237
C₃H₃	Propargyl radical	1	A₁	3502	3322	0.949	58	238
		6	B₁	680	687	1.010	58	239
		7	B₁	528	490	0.928	58	240
C₄H₂	Diacetylene	6	Π_g	647	627	0.969	59	241
		7	Π_g	232	482	2.076	59	242
		8	Π_u	655	630	0.962	59	243
		9	Π_u	206	231	1.124	59	244
N₂H₄	Hydrazine	1	A	3498	3398	0.971	60	245
		2	A	3370	3329	0.988	60	246
		3	A	1757	1642	0.935	60	247
		4	A	1323	1275	0.964	60	248
		5	A	1115	1076	0.965	60	249
		6	A	703	780	1.110	60	250
		7	A	424	377	0.889	60	251
		8	B	3505	3350	0.956	60	252
		9	B	3354	3314	0.988	60	253
		10	B	1738	1628	0.937	60	254
		11	B	1304	1275	0.978	60	255
		12	B	931	966	1.037	60	256
CH₃CN	Acetonitrile	1	A₁	3091	2954	0.956	61	257
		2	A₁	2285	2267	0.992	61	258
		3	A₁	1500	1385	0.923	61	259
		4	A₁	916	920	1.004	61	260
		5	E	3158	3009	0.953	61	261
		6	E	1567	1448	0.924	61	262
		7	E	1138	1041	0.915	61	263
		8	E	446	362	0.812	61	264
CH₃OH	Methyl alcohol	1	A'	3500	3681	1.052	62	265
		2	A'	3161	3000	0.949	62	266
		3	A'	3027	2844	0.940	62	267
		4	A'	1606	1477	0.920	62	268
		5	A'	1543	1455	0.943	62	269
		6	A'	1409	1345	0.955	62	270
		7	A'	1091	1060	0.971	62	271
		8	A'	992	1033	1.042	62	272
		9	A"	3065	2960	0.966	62	273
		10	A"	1588	1477	0.930	62	274
		11	A"	1168	1165	0.998	62	275
		12	A"	381	200	0.525	62	276
CHONH₂	formamide	1	A'	3679	3564	0.969	63	277
		2	A'	3544	3439	0.970	63	278
		3	A'	2986	2854	0.956	63	279
		4	A'	1744	1754	1.006	63	280
		5	A'	1686	1577	0.935	63	281
		6	A'	1458	1390	0.954	63	282
		7	A'	1274	1258	0.987	63	283
		8	A'	1066	1046	0.981	63	284
		9	A'	569	581	1.021	63	285
		10	A"	1089	1021	0.938	63	286
		11	A"	671	603	0.898	63	287
		12	A"	481	289	0.600	63	288
C₂H₂O₂	Ethanedial	1	A_g	3009	2843	0.945	64	289
		2	A_g	1679	1745	1.039	64	290
		3	A_g	1397	1338	0.958	64	291
		4	A_g	1022	1065	1.043	64	292
		5	A_g	546	551	1.009	64	293
		6	A_u	877	801	0.913	64	294
		7	A_u	207	127	0.615	64	295
		8	B_g	1115	1048	0.940	64	296
		9	B_u	3008	2835	0.943	64	297
		10	B_u	1662	1732	1.042	64	298
		11	B_u	1364	1312	0.962	64	299
		12	B_u	314	339	1.080	64	300
CH₃SH	Methanethiol	1	A'	3223	3000	0.931	65	301
		2	A'	3125	2931	0.938	65	302
		3	A'	2474	2597	1.050	65	303
		4	A'	1566	1475	0.942	65	304
		5	A'	1416	1335	0.943	65	305
		6	A'	1109	1074	0.968	65	306
		7	A'	795	803	1.010	65	307
		8	A'	643	708	1.101	65	308
		9	A"	3222	3000	0.931	65	309
		10	A"	1563	1430	0.915	65	310
		11	A"	993	976	0.983	65	311
CH₂CHF	Ethene, fluoro-	1	A'	3313	3115	0.940	66	312
		2	A'	3248	3080	0.948	66	313
		3	A'	3219	3052	0.948	66	314
		4	A'	1733	1654	0.955	66	315
		5	A'	1501	1380	0.919	66	316
		6	A'	1397	1306	0.935	66	317
		7	A'	1196	1156	0.967	66	318
		8	A'	966	929	0.962	66	319
		9	A'	482	483	1.002	66	320
		10	A"	1022	940	0.919	66	321
		11	A"	942	863	0.916	66	322
		12	A"	745	711	0.955	66	323
PF₅	Phosphorus pentafluoride	1	A₁'	770	816	1.059	67	324
		2	A₁'	720	648	0.900	67	325
		3	A₂"	1056	947	0.897	67	326
		4	A₂"	487	575	1.182	67	327
		5	E'	1072	1024	0.955	67	328
		6	E'	451	533	1.182	67	329
		7	E'	167	174	1.041	67	330
		8	E"	419	520	1.241	67	331
CH₃CCH	propyne	1	A₁	3509	3334	0.950	68	332
		2	A₁	3075	2918	0.949	68	333
		3	A₁	2211	2124	0.961	68	334
		4	A₁	1490	1382	0.927	68	335
		5	A₁	916	931	1.016	68	336
		6	E	3136	3008	0.959	68	337
		7	E	1573	1452	0.923	68	338
		8	E	1118	1053	0.942	68	339
		9	E	686	633	0.923	68	340
		10	E	328	328	0.999	68	341
CH₂CCH₂	allene	1	A₁	3166	3015	0.952	69	342
		2	A₁	1549	1443	0.931	69	343
		3	A₁	1119	1073	0.959	69	344
		4	B₁	915	865	0.946	69	345
		5	B₂	3165	3007	0.950	69	346
		6	B₂	2065	1957	0.948	69	347
		7	B₂	1512	1398	0.925	69	348
		8	E	3236	3086	0.954	69	349
		9	E	1087	999	0.919	69	350
		10	E	922	841	0.912	69	351
		11	E	354	355	1.003	69	352
C₃H₄	cyclopropene	1	A₁	3370	3158	0.937	70	353
		2	A₁	3135	2909	0.928	70	354
		3	A₁	1689	1653	0.978	70	355
		4	A₁	1577	1483	0.940	70	356
		5	A₁	1125	1110	0.987	70	357
		6	A₁	935	905	0.967	70	358
		7	A₂	1049	996	0.950	70	359
		8	A₂	893	820	0.918	70	360
		9	B₁	3216	2995	0.931	70	361
		10	B₁	1129	1088	0.964	70	362
		11	B₁	649	569	0.876	70	363
		12	B₂	3321	3124	0.941	70	364
		13	B₂	1117	1043	0.934	70	365
		14	B₂	1085	1011	0.932	70	366
		15	B₂	723	769	1.063	70	367
CH₃NH₂	methyl amine	1	A'	3436	3361	0.978	71	368
		2	A'	3103	2961	0.954	71	369
		3	A'	2981	2820	0.946	71	370
		4	A'	1749	1623	0.928	71	371
		5	A'	1588	1473	0.927	71	372
		6	A'	1520	1430	0.940	71	373
		7	A'	1185	1130	0.953	71	374
		8	A'	1045	1044	0.999	71	375
		9	A'	738	780	1.057	71	376
		10	A"	3532	3427	0.970	71	377
		11	A"	3144	2985	0.950	71	378
		12	A"	1613	1485	0.921	71	379
		13	A"	1383	1335	0.965	71	380
		14	A"	1000			71	381
		15	A"	328	268	0.817	71	382
CH₂N₄	1H-Tetrazole	1	A'	3604	3447	0.956	72	383
		2	A'	3343	3102	0.928	72	384
		3	A'	1427	1441	1.010	72	385
		4	A'	1356	1384	1.020	72	386
		5	A'	1209	1259	1.042	72	387
		6	A'	1135	1159	1.021	72	388
		7	A'	1022	1084	1.061	72	389
		8	A'	1000	1015	1.015	72	390
		9	A'	956	1002	1.048	72	391
		10	A'	834	969	1.162	72	392
		11	A'	735	925	1.258	72	393
		12	A"	916	906	0.989	72	394
		13	A"	677	663	0.979	72	395
		14	A"	672	658	0.979	72	396
		15	A"	616	578	0.938	72	397
CH₃CHO	Acetaldehyde	1	A'	3186	3014	0.946	73	398
		2	A'	3074	2923	0.951	73	399
		3	A'	2939	2716	0.924	73	400
		4	A'	1714	1743	1.017	73	401
		5	A'	1542	1433	0.929	73	402
		6	A'	1467	1395	0.951	73	403
		7	A'	1449	1352	0.933	73	404
		8	A'	1143	1114	0.974	73	405
		9	A'	882	867	0.983	73	406
		10	A'	493	509	1.032	73	407
		11	A"	3130	2964	0.947	73	408
		12	A"	1562	1431	0.916	73	409
		13	A"	1175	1102	0.938	73	410
		14	A"	826	764	0.925	73	411
		15	A"	168	150	0.892	73	412
C₂H₄O	Ethylene oxide	1	A₁	3167	3006	0.949	74	413
		2	A₁	1589	1467	0.923	74	414
		3	A₁	1225	1267	1.034	74	415
		4	A₁	1136	1146	1.008	74	416
		5	A₁	815	857	1.051	74	417
		6	A₂	3244	3063	0.944	74	418
		7	A₂	1213	1050	0.866	74	419
		8	A₂	1001	1020	1.019	74	420
		9	B₁	3263	3065	0.939	74	421
		10	B₁	1116	1146	1.027	74	422
		11	B₁	851	797	0.936	74	423
		12	B₂	3157	3006	0.952	74	424
		13	B₂	1572	1459	0.928	74	425
		14	B₂	1138	1159	1.019	74	426
		15	B₂	768	824	1.073	74	427
C₂H₄S	Thiirane	1	A₁	3206	3014	0.940	75	428
		2	A₁	1544	1457	0.943	75	429
		5	A₁	545	627	1.150	75	430
		11	B₁	866	824	0.952	75	431
		12	B₂	3203	3013	0.941	75	432
		14	B₂	1093	1051	0.962	75	433
SF₆	Sulfur Hexafluoride	1	A_1g	674	774	1.148	76	434
		2	E_g	670	642	0.958	76	435
		3	T_1u	989	948	0.958	76	436
		4	T_1u	453	616	1.360	76	437
		5	T_2g	382	525	1.373	76	438
		6	T_2u	247	347	1.407	76	439
C₂H₆	Ethane	1	A_1g	3079	2954	0.959	77	440
		2	A_1g	1482	1388	0.937	77	441
		3	A_1g	977	995	1.018	77	442
		4	A_1u	313	289	0.924	77	443
		5	A_2u	3079	2896	0.940	77	444
		6	A_2u	1491	1379	0.925	77	445
		7	E_g	3129	2969	0.949	77	446
		8	E_g	1593	1468	0.921	77	447
		9	E_g	1278	1190	0.931	77	448
		10	E_u	3155	2985	0.946	77	449
		11	E_u	1595	1469	0.921	77	450
		12	E_u	872	822	0.943	77	451
C₃H₅	Allyl radical	1	A₁	3282	3114	0.949	78	452
		2	A₁	3186	3048	0.957	78	453
		4	A₁	1579	1488	0.942	78	454
		5	A₁	1313	1245	0.948	78	455
		6	A₁	1066	1066	1.000	78	456
		7	A₁	452	427	0.946	78	457
		9	A₂	568	549	0.966	78	458
		10	B₁	1037	968	0.933	78	459
		11	B₁	827	802	0.970	78	460
		12	B₁	546	518	0.949	78	461
		13	B₂	3278	3105	0.947	78	462
		14	B₂	3180	3016	0.948	78	463
		15	B₂	1549	1463	0.944	78	464
		16	B₂	1482	1389	0.937	78	465
		17	B₂	1204	1182	0.982	78	466
Si₂H₆	disilane	1	A_1g	2201	2152	0.978	79	467
		2	A_1g	904	909	1.006	79	468
		3	A_1g	402	434	1.081	79	469
		4	A_1u	140	131	0.938	79	470
		5	A_2u	2191	2154	0.983	79	471
		6	A_2u	839	844	1.005	79	472
		7	E_g	2205	2155	0.977	79	473
		8	E_g	946	929	0.982	79	474
		9	E_g	636	625	0.983	79	475
		10	E_u	2214	2179	0.984	79	476
		11	E_u	956	940	0.983	79	477
		12	E_u	393	379	0.964	79	478
C₃H₃NO	Isoxazole	1	A'	3342	3160	0.945	80	479
		2	A'	3316	3128	0.943	80	480
		3	A'	3293	3086	0.937	80	481
		4	A'	1550	1561	1.007	80	482
		5	A'	1400	1433	1.024	80	483
		6	A'	1371	1371	1.000	80	484
		7	A'	1219	1218	0.999	80	485
		8	A'	1159	1130	0.975	80	486
		9	A'	1076	1096	1.019	80	487
		10	A'	1021	1024	1.003	80	488
		11	A'	943	920	0.975	80	489
		12	A'	895	900	1.006	80	490
		13	A'	778	857	1.101	80	491
		14	A"	932	890	0.955	80	492
		15	A"	898	866	0.964	80	493
		16	A"	801	765	0.955	80	494
		17	A"	637	631	0.991	80	495
		18	A"	582	592	1.017	80	496
C₃H₃NO	Oxazole	1	A'	3370	3170	0.941	81	497
		2	A'	3353	3144	0.938	81	498
		3	A'	3337	3141	0.941	81	499
		4	A'	1524	1537	1.009	81	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4515

4161

0.922

LiH

Lithium Hydride

1398

1360

0.973

Methylidyne

2703

2733

1.011

Cyano radical

2050

2042

0.996

N₂

Nitrogen diatomic

Σ_g

2134

2330

1.092

Σ_g

1499

1733

1.157

Hydroxyl radical

3307

3570

1.080

Carbon monoxide

2009

2143

1.067

Hydrogen fluoride

3690

3961

1.074

Fluoromethylidyne

1248

1286

1.031

F₂

Fluorine diatomic

Σ_g

1092

894

0.818

NaF

sodium fluoride

572

529

0.924

HCl

Hydrogen chloride

2686

2886

1.074

LiCl

lithium chloride

628

634

1.010

CCl

carbon monochloride

651

866

1.330

NaCl

Sodium Chloride

349

361

1.035

Cl₂

Chlorine diatomic

Σ_g

458

554

1.209

MgH₂

magnesium dihydride

Σ_u

1653

1572

0.951

Π_u

482

440

0.913

HCN

Hydrogen cyanide

3512

3312

0.943

2087

2089

1.001

882

712

0.808

H₂O

Water

A₁

3463

3657

1.056

A₁

1708

1595

0.934

B₂

3612

3756

1.040

LiOH

lithium hydroxide

3698

3688

0.997

1133

871

0.768

447

257

0.574

HCO

Formyl radical

2703

2434

0.901

1764

1868

1.059

1133

1081

0.954

HO₂

Hydroperoxy radical

3337

3436

1.030

1346

1392

1.034

1120

1098

0.980

CO₂

Carbon dioxide

Σ_g

1253

1333

1.063

Σ_u

2311

2349

1.016

Π_u

569

667

1.171

H₂S

Hydrogen sulfide

A₁

2486

2615

1.052

A₁

1232

1183

0.960

B₂

2510

2626

1.046

OCS

Carbonyl sulfide

2013

2062

1.024

795

859

1.080

522

520

0.996

SO₂

Sulfur dioxide

A₁

855

1151

1.347

A₁

405

518

1.277

B₂

1010

1362

1.349

CS₂

Carbon disulfide

Σ_g

601

658

1.094

Σ_u

1477

1535

1.039

Π_u

380

397

1.046

CF₂

Difluoromethylene

A₁

1189

1225

1.031

A₁

606

667

1.101

B₂

1138

1114

0.979

NF₂

Difluoroamino radical

A₁

1032

1075

1.042

A₁

470

573

1.219

B₂

964

942

0.978

ClNO

Nitrosyl chloride

1488

1800

1.210

570

596

1.045

323

332

1.029

C₂H₂

Acetylene

Σ_g

3556

3374

0.949

Σ_g

2044

1974

0.966

Σ_u

3452

3289

0.953

Π_g

659

612

0.928

Π_u

778

730

0.939

NH₃

Ammonia

A₁

3426

3337

0.974

A₁

834

950

1.139

3579

3444

0.962

1771

1627

0.919

C₂N₂

Cyanogen

Σ_g

2364

2330

0.986

Σ_g

878

846

0.963

Σ_u

2154

2158

1.002

Π_g

771

503

0.653

Π_u

314

234

0.745

H₂CO

Formaldehyde

A₁

2954

2782

0.942

A₁

1734

1746

1.007

A₁

1566

1500

0.958

B₁

1224

1167

0.953

B₂

3006

2843

0.946

B₂

1292

1249

0.967

H₂O₂

Hydrogen peroxide

3444

3599

1.045

1486

1402

0.944

978

877

0.896

117

371

3.173

3469

3608

1.040

1165

1266

1.087

H₂CS

Thioformaldehyde

A₁

3146

2971

0.944

A₁

1553

1456

0.937

A₁

986

1059

1.074

B₁

1035

990

0.956

B₂

3245

3025

0.932

B₂

1032

991

0.960

SO₃

Sulfur trioxide

A₁'

805

1065

1.323

A₂"

298

498

1.671

1122

1391

1.240

397

530

1.336

CF₂O

Carbonic difluoride

A₁

1913

1928

1.008

A₁

941

965

1.026

A₁

551

584

1.061

B₁

735

774

1.054

B₂

1287

1249

0.970

B₂

611

626

1.024

100

CF₃

Trifluoromethyl radical

A₁

1046

1089

1.041

101

A₁

654

701

1.072

102

1302

1260

0.968

103

475

509

1.071

104

NF₃

Nitrogen trifluoride

A₁

960

1032

1.075

105

A₁

540

647

1.197

106

914

907

0.992

107

399

492

1.233

108

CH₄

Methane

A₁

3077

2917

0.948

109

1658

1534

0.925

110

T₂

3179

3019

0.950

111

T₂

1436

1306

0.909

112

CH₂NH

Methanimine

3287

3263

0.993

113

3167

3024

0.955

114

3051

2914

0.955

115

1690

1638

0.970

116

1530

1452

0.949

117

1380

1344

0.974

118

1107

1058

0.956

119

1193

1127

0.945

120

1119

1061

0.948

121

CH₂CO

Ketene

A₁

3227

3070

0.952

122

A₁

2177

2152

0.988

123

A₁

1481

1388

0.937

124

A₁

1171

1118

0.954

125

B₁

722

588

0.814

126

B₁

588

528

0.898

127

B₂

3312

3166

0.956

128

B₂

1068

977

0.915

129

B₂

487

433

0.889

130

HCOOH

Formic acid

3474

3570

1.028

131

3132

2943

0.940

132

1733

1770

1.022

133

1441

1387

0.963

134

1336

1229

0.920

135

1061

1105

1.042

136

607

625

1.029

137

1079

1033

0.957

138

688

638

0.928

139

HNO₃

Nitric acid

3399

3550

1.045

140

1511

1708

1.131

141

1218

1331

1.093

142

1104

1325

1.200

143

813

879

1.081

144

578

647

1.119

145

483

579

1.200

146

645

762

1.181

147

477

456

0.956

148

C₃O₂

Carbon suboxide

Σ_g

2174

2196

1.010

149

Σ_g

772

786

1.019

150

Σ_u

2436

2258

0.927

151

Σ_u

1569

1573

1.002

152

Π_g

629

573

0.911

153

Π_u

772

550

0.712

154

Π_u

140

0.437

155

CH₃F

Methyl fluoride

A₁

3072

2930

0.954

156

A₁

1578

1464

0.928

157

A₁

1061

1049

0.989

158

3133

3006

0.959

159

1590

1467

0.923

160

1201

1182

0.985

161

CH₂F₂

Methane, difluoro-

A₁

3101

2948

0.951

162

A₁

1626

1508

0.927

163

A₁

1090

1111

1.019

164

A₁

497

529

1.064

165

A₂

1294

1262

0.975

166

B₁

3155

3014

0.955

167

B₁

1181

1178

0.997

168

B₂

1531

1435

0.937

169

B₂

1140

1090

0.956

170

CHF₃

Methane, trifluoro-

A₁

3199

3036

0.949

171

A₁

1120

1117

0.997

172

A₁

659

700

1.062

173

1466

1372

0.936

174

1205

1152

0.956

175

479

507

1.058

176

CH₃Cl

Methyl chloride

A₁

3145

2966

0.943

177

A₁

1409

1355

0.961

178

A₁

636

732

1.151

179

3260

3042

0.933

180

1556

1455

0.935

181

1023

1015

0.992

182

CH₂Cl₂

Methylene chloride

A₁

3210

2999

0.934

183

A₁

1500

1467

0.978

184

A₁

632

717

1.134

185

A₁

256

282

1.103

186

A₂

1166

1153

0.989

187

B₁

3312

3040

0.918

188

B₁

875

898

1.027

189

B₂

1292

1268

0.982

190

B₂

666

758

1.139

191

CF₃Cl

Methane, chlorotrifluoro-

A₁

1053

1105

1.049

192

A₁

712

781

1.097

193

A₁

391

476

1.218

194

1317

1212

0.921

195

525

563

1.072

196

305

350

1.146

197

SiH₂Cl₂

dichlorosilane

A₁

2282

2224

0.974

198

A₁

925

954

1.032

199

A₁

448

527

1.177

200

A₁

166

188

1.130

201

A₂

702

710

1.011

202

B₁

2313

2237

0.967

203

B₁

545

602

1.106

204

B₂

859

876

1.020

205

B₂

508

590

1.161

206

CHCl₃

Chloroform

A₁

3275

3034

0.926

207

A₁

597

680

1.140

208

A₁

326

366

1.122

209

1224

1220

0.997

210

691

774

1.121

211

238

260

1.092

212

CF₂Cl₂

difluorodichloromethane

A₁

1123

1101

0.980

213

A₁

601

667

1.110

214

A₁

385

458

1.191

215

A₁

231

262

1.132

216

A₂

282

322

1.142

217

B₁

774

902

1.166

218

B₁

373

437

1.172

219

B₂

1277

1159

0.908

220

B₂

372

446

1.199

221

CCl₄

Carbon tetrachloride

A₁

399

459

1.150

222

201

217

1.082

223

T₂

713

776

1.089

224

T₂

287

314

1.096

225

C₂H₄

Ethylene

A_g

3188

3026

0.949

226

A_g

1707

1623

0.951

227

A_g

1435

1342

0.935

228

A_u

1089

1023

0.940

229

B_1u

3171

2989

0.942

230

B_1u

1556

1444

0.928

231

B_2g

999

940

0.940

232

B_2u

3271

3105

0.949

233

B_2u

885

826

0.933

234

B_3g

3241

3086

0.952

235

B_3g

1299

1217

0.937

236

B_3u

1001

949

0.948

237

C₃H₃

Propargyl radical

A₁

3502

3322

0.949

238

B₁

680

687

1.010

239

B₁

528

490

0.928

240

C₄H₂

Diacetylene

Π_g

647

627

0.969

241

Π_g

232

482

2.076

242

Π_u

655

630

0.962

243

Π_u

206

231

1.124

244

N₂H₄

Hydrazine

3498

3398

0.971

245

3370

3329

0.988

246

1757

1642

0.935

247

1323

1275

0.964

248

1115

1076

0.965

249

703

780

1.110

250

424

377

0.889

251

3505

3350

0.956

252

3354

3314

0.988

253

1738

1628

0.937

254

1304

1275

0.978

255

931

966

1.037

256

CH₃CN

Acetonitrile

A₁

3091

2954

0.956

257

A₁

2285

2267

0.992

258

A₁

1500

1385

0.923

259

A₁

916

920

1.004

260

3158

3009

0.953

261

1567

1448

0.924

262

1138

1041

0.915

263

446

362

0.812

264

CH₃OH

Methyl alcohol

3500

3681

1.052

265

3161

3000

0.949

266

3027

2844

0.940

267

1606

1477

0.920

268

1543

1455

0.943

269

1409

1345

0.955

270

1091

1060

0.971

271

992

1033

1.042

272

3065

2960

0.966

273

1588

1477

0.930

274

1168

1165

0.998

275

381

200

0.525

276

CHONH₂

formamide

3679

3564

0.969

277

3544

3439

0.970

278

2986

2854

0.956

279

1744

1754

1.006

280

1686

1577

0.935

281

1458

1390

0.954

282

1274

1258

0.987

283

1066

1046

0.981

284

569

581

1.021

285

1089

1021

0.938

286

671

603

0.898

287

481

289

0.600

288

C₂H₂O₂

Ethanedial

A_g

3009

2843

0.945

289

A_g

1679

1745

1.039

290

A_g

1397

1338

0.958

291

A_g

1022

1065

1.043

292

A_g

546

551

1.009

293

A_u

877

801

0.913

294

A_u

207

127

0.615

295

B_g

1115

1048

0.940

296

B_u

3008

2835

0.943

297

B_u

1662

1732

1.042

298

B_u

1364

1312

0.962

299

B_u

314

339

1.080

300

CH₃SH

Methanethiol

3223

3000

0.931

301

3125

2931

0.938

302

2474

2597

1.050

303

1566

1475

0.942

304

1416

1335

0.943

305

1109

1074

0.968

306

795

803

1.010

307

643

708

1.101

308

3222

3000

0.931

309

1563

1430

0.915

310

993

976

0.983

311

CH₂CHF

Ethene, fluoro-

3313

3115

0.940

312

3248

3080

0.948

313

3219

3052

0.948

314

1733

1654

0.955

315

1501

1380

0.919

316

1397

1306

0.935

317

1196

1156

0.967

318

966

929

0.962

319

482

483

1.002

320

1022

940

0.919

321

942

863

0.916

322

745

711

0.955

323

PF₅

Phosphorus pentafluoride

A₁'

770

816

1.059

324

A₁'

720

648

0.900

325

A₂"

1056

947

0.897

326

A₂"

487

575

1.182

327

1072

1024

0.955

328

451

533

1.182

329

167

174

1.041

330

419

520

1.241

331

CH₃CCH

propyne

A₁

3509

3334

0.950

332

A₁

3075

2918

0.949

333

A₁

2211

2124

0.961

334

A₁

1490

1382

0.927

335

A₁

916

931

1.016

336

3136

3008

0.959

337

1573

1452

0.923

338

1118

1053

0.942

339

686

633

0.923

340

328

0.999

341

CH₂CCH₂

allene

A₁

3166

3015

0.952

342

A₁

1549

1443

0.931

343

A₁

1119

1073

0.959

344

B₁

915

865

0.946

345

B₂

3165

3007

0.950

346

B₂

2065

1957

0.948

347

B₂

1512

1398

0.925

348

3236

3086

0.954

349

1087

999

0.919

350

922

841

0.912

351

354

355

1.003

352

C₃H₄

cyclopropene

A₁

3370

3158

0.937

353

A₁

3135

2909

0.928

354

A₁

1689

1653

0.978

355

A₁

1577

1483

0.940

356

A₁

1125

1110

0.987

357

A₁

935

905

0.967

358

A₂

1049

996

0.950

359

A₂

893

820

0.918

360

B₁

3216

2995

0.931

361

B₁

1129

1088

0.964

362

B₁

649

569

0.876

363

B₂

3321

3124

0.941

364

B₂

1117

1043

0.934

365

B₂

1085

1011

0.932

366

B₂

723

769

1.063

367

CH₃NH₂

methyl amine

3436

3361

0.978

368

3103

2961

0.954

369

2981

2820

0.946

370

1749

1623

0.928

371

1588

1473

0.927

372

1520

1430

0.940

373

1185

1130

0.953

374

1045

1044

0.999

375

738

780

1.057

376

3532

3427

0.970

377

3144

2985

0.950

378

1613

1485

0.921

379

1383

1335

0.965

380

1000

381

328

268

0.817

382

CH₂N₄

1H-Tetrazole

3604

3447

0.956

383

3343

3102

0.928

384

1427

1441

1.010

385

1356

1384

1.020

386

1209

1259

1.042

387

1135

1159

1.021

388

1022

1084

1.061

389

1000

1015

1.015

390

956

1002

1.048

391

834

969

1.162

392

735

925

1.258

393

916

906

0.989

394

677

663

0.979

395

672

658

0.979

396

616

578

0.938

397

CH₃CHO

Acetaldehyde

3186

3014

0.946

398

3074

2923

0.951

399

2939

2716

0.924

400

1714

1743

1.017

401

1542

1433

0.929

402

1467

1395

0.951

403

1449

1352

0.933

404

1143

1114

0.974

405

882

867

0.983

406

493

509

1.032

407

3130

2964

0.947

408

1562

1431

0.916

409

1175

1102

0.938

410

826

764

0.925

411

168

150

0.892

412

C₂H₄O

Ethylene oxide

A₁

3167

3006

0.949

413

A₁

1589

1467

0.923

414

A₁

1225

1267

1.034

415

A₁

1136

1146

1.008

416

A₁

815

857

1.051

417

A₂

3244

3063

0.944

418

A₂

1213

1050

0.866

419

A₂

1001

1020

1.019

420

B₁

3263

3065

0.939

421

B₁

1116

1146

1.027

422

B₁

851

797

0.936

423

B₂

3157

3006

0.952

424

B₂

1572

1459

0.928

425

B₂

1138

1159

1.019

426

B₂

768

824

1.073

427

C₂H₄S

Thiirane

A₁

3206

3014

0.940

428

A₁

1544

1457

0.943

429

A₁

545

627

1.150

430

B₁

866

824

0.952

431

B₂

3203

3013

0.941

432

B₂

1093

1051

0.962

433

SF₆

Sulfur Hexafluoride

A_1g

674

774

1.148

434

E_g

670

642

0.958

435

T_1u

989

948

0.958

436

T_1u

453

616

1.360

437

T_2g

382

525

1.373

438

T_2u

247

347

1.407

439

C₂H₆

Ethane

A_1g

3079

2954

0.959

440

A_1g

1482

1388

0.937

441

A_1g

977

995

1.018

442

A_1u

313

289

0.924

443

A_2u

3079

2896

0.940

444

A_2u

1491

1379

0.925

445

E_g

3129

2969

0.949

446

E_g

1593

1468

0.921

447

E_g

1278

1190

0.931

448

E_u

3155

2985

0.946

449

E_u

1595

1469

0.921

450

E_u

872

822

0.943

451

C₃H₅

Allyl radical

A₁

3282

3114

0.949

452

A₁

3186

3048

0.957

453

A₁

1579

1488

0.942

454

A₁

1313

1245

0.948

455

A₁

1066

1.000

456

A₁

452

427

0.946

457

A₂

568

549

0.966

458

B₁

1037

968

0.933

459

B₁

827

802

0.970

460

B₁

546

518

0.949

461

B₂

3278

3105

0.947

462

B₂

3180

3016

0.948

463

B₂

1549

1463

0.944

464

B₂

1482

1389

0.937

465

B₂

1204

1182

0.982

466

Si₂H₆

disilane

A_1g

2201

2152

0.978

467

A_1g

904

909

1.006

468

A_1g

402

434

1.081

469

A_1u

140

131

0.938

470

A_2u

2191

2154

0.983

471

A_2u

839

844

1.005

472

E_g

2205

2155

0.977

473

E_g

946

929

0.982

474

E_g

636

625

0.983

475

E_u

2214

2179

0.984

476

E_u

956

940

0.983

477

E_u

393

379

0.964

478

C₃H₃NO

Isoxazole

3342

3160

0.945

479

3316

3128

0.943

480

3293

3086

0.937

481

1550

1561

1.007

482

1400

1433

1.024

483

1371

1.000

484

1219

1218

0.999

485

1159

1130

0.975

486

1076

1096

1.019

487

1021

1024

1.003

488

943

920

0.975

489

895

900

1.006

490

778

857

1.101

491

932

890

0.955

492

898

866

0.964

493

801

765

0.955

494

637

631

0.991

495

582

592

1.017

496

C₃H₃NO

Oxazole

3370

3170

0.941

497

3353

3144

0.938

498

3337

3141

0.941

499

1524

1537

1.009

500

1468

1504

1.024

501

1332

1324

0.994

502

1282

1252

0.977

503

1165

1139

0.977

504

1041

1086

1.043

505

1026

1078

1.051

506

992

1046

1.055

507

899

1.000

508

882

854

0.968

509

913

907

0.993

510

858

830

0.967

511

796

750

0.943

512

663

647

0.976

513

621

607

0.978

514

CH₃CHF₂

Ethane, 1,1-difluoro-

3191

3015

0.945

515

3129

2975

0.951

516

3114

2964

0.952

517

1573

1457

0.926

518

1497

1413

0.944

519

1464

1357

0.927

520

1200

1171

0.976

521

1140

1.000

522

888

868

0.978

523

546

569

1.042

524

440

468

1.064

525

3193

526

1579

527

1461

1362

0.932

528

1220

1135

0.930

529

1009

942

0.933

530

354

531

262

532

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

3228

3005

0.931

533

3157

2957

0.937

534

1535

1433

0.934

535

1364

1315

0.964

536

1240

1207

0.974

537

1048

1027

0.980

538

944

948

1.005

539

604

669

1.108

540

262

272

1.037

541

105

125

1.192

542

3240

3005

0.927

543

3151

2957

0.939

544

1539

1436

0.933

545

1344

1292

0.961

546

1182

1146

0.970

547

894

890

0.996

548

627

693

1.106

549

400

410

1.024

550

C₃H₆

Cyclopropane

A₁'

3201

3038

0.949

551

A₁'

1565

1479

0.945

552

A₁'

1161

1188

1.024

553

A₁"

1191

1126

0.945

554

A₂'

1154

1070

0.927

555

A₂"

3295

3103

0.942

556

A₂"

877

854

0.974

557

3191

3025

0.948

558

1542

1438

0.932

559

1113

1029

0.924

560

855

866

1.013

561

3272

3082

0.942

562

1247

1188

0.953

563

780

739

0.948

564

CH₂CHCH₃

Propene

3254

3090

0.950

565

3178

3013

0.948

566

3169

2991

0.944

567

3139

2954

0.941

568

3064

2871

0.937

569

1719

1650

0.960

570

1582

1470

0.929

571

1520

1420

0.935

572

1482

1378

0.930

573

1381

1297

0.939

574

1232

1171

0.950

575

1004

963

0.959

576

916

920

1.004

577

442

428

0.968

578

3113

2954

0.949

579

1571

1443

0.918

580

1125

1045

0.929

581

1054

991

0.940

582

971

912

0.939

583

600

578

0.963

584

196

174

0.889

585

C₃H₄N₂

1H-Imidazole

3607

3517

0.975

586

3338

3143

0.942

587

3315

3123

0.942

588

3313

3110

0.939

589

1534

1448

0.944

590

1467

1404

0.957

591

1400

1328

0.948

592

1324

1265

0.956

593

1279

1188

0.929

594

1164

1098

0.944

595

1092

1062

0.972

596

1087

1013

0.932

597

1045

988

0.945

598

962

923

0.959

599

919

898

0.977

600

902

831

0.921

601

849

758

0.893

602

771

674

0.875

603

686

663

0.967

604

658

621

0.944

605

631

539

0.854

606

CH₃CH₂OH

Ethanol

3497

3653

1.045

607

3163

2984

0.943

608

3092

2939

0.950

609

3023

2900

0.959

610

1618

1490

0.921

611

1592

1464

0.919

612

1488

1412

0.948

613

1478

1371

0.928

614

1302

1256

0.965

615

1126

1091

0.969

616

1009

1028

1.019

617

901

888

0.985

618

401

417

1.039

619

3171

2991

0.943

620

3049

2910

0.954

621

1572

1446

0.920

622

1345

1275

0.948

623

1199

1161

0.968

624

872

812

0.931

625

315

251

0.796

626

245

200

0.816

627

CH₃OCH₃

Dimethyl ether

A₁

3163

2996

0.947

628

A₁

3023

2817

0.932

629

A₁

1609

1464

0.910

630

A₁

1546

1452

0.939

631

A₁

1261

1244

0.987

632

A₁

883

928

1.051

633

A₁

404

418

1.036

634

A₂

3059

2952

0.965

635

A₂

1569

1464

0.933

636

A₂

1164

1150

0.988

637

A₂

248

203

0.818

638

B₁

3057

2925

0.957

639

B₁

1577

1464

0.928

640

B₁

1197

1179

0.985

641

B₁

246

242

0.985

642

B₂

3160

2996

0.948

643

B₂

3013

2817

0.935

644

B₂

1593

1464

0.919

645

B₂

1503

1452

0.966

646

B₂

1168

1227

1.051

647

B₂

1088

1102

1.013

648

C₄H₄O

Furan

A₁

3352

3161

0.943

649

A₁

3312

3140

0.948

650

A₁

1487

1491

1.002

651

A₁

1402

1384

0.987

652

A₁

1173

1140

0.971

653

A₁

1062

1066

1.003

654

A₁

998

995

0.997

655

A₁

879

871

0.991

656

A₂

894

838

0.938

657

A₂

757

728

0.962

658

A₂

623

603

0.968

659

B₁

881

863

0.980

660

B₁

772

745

0.965

661

B₁

615

613

0.997

662

B₂

3342

3154

0.944

663

B₂

3300

3129

0.948

664

B₂

1573

1556

0.989

665

B₂

1311

1267

0.966

666

B₂

1182

1180

0.998

667

B₂

1033

1040

1.007

668

B₂

911

873

0.958

669

CH₃CH₂SH

ethanethiol

3152

2966

0.941

670

3194

2980

0.933

671

3160

2967

0.939

672

3130

2872

0.918

673

3085

2872

0.931

674

3141

2930

0.933

675

3128

2902

0.928

676

2472

2580

1.044

677

1590

1453

0.914

678

3076

2875

0.935

679

2474

2591

1.047

680

1560

1453

0.931

681

1488

1385

0.931

682

1586

1462

0.922

683

1580

1452

0.919

684

1343

1309

0.975

685

1130

1097

0.971

686

1556

1437

0.924

687

1488

1377

0.926

688

999

978

0.979

689

839

870

1.037

690

1346

1269

0.943

691

1332

1246

0.935

692

621

660

1.063

693

307

332

1.080

694

1145

1093

0.954

695

1095

1051

0.960

696

3197

2966

0.928

697

3157

2930

0.928

698

990

970

0.980

699

890

867

0.975

700

1582

1453

0.919

701

1329

1269

0.955

702

752

735

0.978

703

613

658

1.073

704

1077

1049

0.974

705

817

745

0.911

706

328

319

0.972

707

266

708

217

709

CH₃SCH₃

Dimethyl sulfide

A₁

3205

2997

0.935

710

A₁

3103

2925

0.943

711

A₁

1568

1447

0.923

712

A₁

1423

1337

0.939

713

A₁

1077

1030

0.956

714

A₁

626

695

1.110

715

A₁

241

280

1.161

716

A₂

3198

2970

0.929

717

A₂

1552

1427

0.920

718

A₂

977

946

0.968

719

A₂

169

175

1.034

720

B₁

3194

2970

0.930

721

B₁

1561

1439

0.922

722

B₁

1009

973

0.965

723

B₁

164

183

1.113

724

B₂

3206

2999

0.935

725

B₂

3106

2919

0.940

726

B₂

1559

1442

0.925

727

B₂

1397

1315

0.941

728

B₂

954

903

0.947

729

B₂

671

742

1.106

730

CHCCH₂CH₃

1-Butyne

3509

3332

0.950

731

3155

2988

0.947

732

3086

733

3076

734

2204

2116

0.960

735

1590

1470

0.925

736

1561

1446

0.926

737

1482

1385

0.935

738

1395

1322

0.948

739

1134

1070

0.943

740

1004

1008

1.004

741

838

840

1.002

742

697

634

0.909

743

532

509

0.957

744

203

197

0.967

745

3167

2988

0.944

746

3108

2939

0.946

747

1584

1462

0.923

748

1354

1261

0.931

749

1165

1090

0.936

750

821

782

0.952

751

694

630

0.907

752

366

344

0.938

753

225

213

0.945

754

C₄H₆

Bicyclo[1.1.0]butane

A₁

3337

3131

0.938

755

A₁

3234

3044

0.941

756

A₁

3136

2935

0.936

757

A₁

1578

1501

0.951

758

A₁

1256

1266

1.008

759

A₁

1109

1081

0.974

760

A₁

835

839

1.004

761

A₁

798

657

0.823

762

A₁

443

423

0.954

763

A₂

1220

1172

0.961

764

A₂

1134

1063

0.938

765

A₂

968

909

0.939

766

A₂

801

838

1.046

767

B₁

3320

3120

0.940

768

B₁

1190

1110

0.933

769

B₁

1178

1092

0.927

770

B₁

1036

980

0.945

771

B₁

734

737

1.004

772

B₂

3236

3044

0.941

773

B₂

3139

2969

0.946

774

B₂

1551

1485

0.957

775

B₂

1302

1261

0.969

776

B₂

1080

1081

1.001

777

B₂

967

935

0.967

778

C₄H₅N

Pyrrole

A₁

3625

3531

0.974

779

A₁

3322

3149

0.948

780

A₁

3297

3128

0.949

781

A₁

1490

1472

0.988

782

A₁

1407

1401

0.996

783

A₁

1167

1148

0.984

784

A₁

1103

1075

0.974

785

A₁

1034

1017

0.983

786

A₁

932

882

0.945

787

A₂

888

864

0.973

788

A₂

717

692

0.965

789

A₂

642

614

0.956

790

B₁

860

827

0.962

791

B₁

747

722

0.966

792

B₁

649

621

0.956

793

B₁

585

475

0.812

794

B₂

3312

3143

0.949

795

B₂

3286

3119

0.949

796

B₂

1575

1519

0.964

797

B₂

1439

1424

0.990

798

B₂

1341

1288

0.961

799

B₂

1181

1134

0.960

800

B₂

1071

1049

0.979

801

B₂

918

866

0.942

802

C₃H₆O

2-Propen-1-ol

3500

3675

1.050

803

3258

3102

0.952

804

3206

3022

0.943

805

3174

2995

0.944

806

3044

2934

0.964

807

3007

2866

0.953

808

1718

1654

0.962

809

1597

1453

0.910

810

1528

1414

0.926

811

1470

1384

0.941

812

1358

1320

0.972

813

1297

1293

0.997

814

1261

1191

0.944

815

1173

1132

0.965

816

1055

1110

1.052

817

1034

1038

1.003

818

995

1.000

819

979

919

0.939

820

920

885

0.962

821

644

606

0.941

822

314

377

1.202

823

280

277

0.991

824

102

188

1.848

825

CH₃CH₂CHO

Propanal

3165

2981

0.942

826

3096

2904

0.938

827

3063

2895

0.945

828

2943

2809

0.955

829

1700

1743

1.025

830

1584

1460

0.921

831

1532

1416

0.924

832

1491

1390

0.933

833

1452

1376

0.948

834

1381

1335

0.967

835

1130

1093

0.967

836

1025

993

0.969

837

850

848

0.998

838

687

668

0.973

839

274

271

0.989

840

3165

2992

0.945

841

3091

2942

0.952

842

1586

1451

0.915

843

1336

1250

0.936

844

1188

1118

0.941

845

945

892

0.944

846

717

660

0.921

847

238

220

0.923

848

125

135

1.083

849

C₃H₆O

Oxetane

A₁

3134

2959

0.944

850

A₁

3105

2930

0.944

851

A₁

1618

1473

0.911

852

A₁

1556

1461

0.939

853

A₁

1380

1342

0.973

854

A₁

1001

1134

1.133

855

A₁

852

1018

1.194

856

A₁

801

908

1.134

857

A₂

3151

3000

0.952

858

A₂

1288

1283

0.996

859

A₂

1142

1185

1.037

860

A₂

887

986

1.111

861

B₁

3195

3007

0.941

862

B₁

3149

2940

0.934

863

B₁

1226

1225

0.999

864

B₁

1105

1142

1.034

865

B₁

777

836

1.076

866

B₁

1.062

867

B₂

3096

2966

0.958

868

B₂

1589

1508

0.949

869

B₂

1323

1458

1.102

870

B₂

1296

1363

1.052

871

B₂

970

1228

1.266

872

B₂

915

936

1.023

873

C₃H₈

Propane

A₁

3139

2977

0.948

874

A₁

3075

2962

0.963

875

A₁

3071

2887

0.940

876

A₁

1597

1476

0.924

877

A₁

1576

1462

0.927

878

A₁

1489

1392

0.935

879

A₁

1221

1158

0.949

880

A₁

867

869

1.002

881

A₁

381

369

0.969

882

A₂

3130

2967

0.948

883

A₂

1579

1451

0.919

884

A₂

1376

1278

0.929

885

A₂

966

940

0.973

886

A₂

231

216

0.933

887

B₁

3145

2973

0.945

888

B₁

3101

2968

0.957

889

B₁

1596

1472

0.922

890

B₁

1268

1192

0.940

891

B₁

782

748

0.957

892

B₁

278

268

0.964

893

B₂

3136

2968

0.946

894

B₂

3068

2887

0.941

895

B₂

1585

1464

0.924

896

B₂

1472

1378

0.936

897

B₂

1414

1338

0.946

898

B₂

1054

1.000

899

B₂

971

922

0.949

900

C₂H₆O₂S

Dimethyl sulfone

A₁

3235

3018

0.933

901

A₁

3120

2936

0.941

902

A₁

1526

1451

0.951

903

A₁

1401

1337

0.954

904

A₁

1066

1121

1.052

905

A₁

914

1013

1.109

906

A₁

555

703

1.266

907

A₁

402

496

1.235

908

A₁

243

294

1.210

909

A₂

3233

3024

0.935

910

A₂

1525

1405

0.921

911

A₂

951

937

0.986

912

A₂

200

326

1.631

913

A₂

134

914

B₁

3237

3025

0.935

915

B₁

1540

1428

0.927

916

B₁

1155

1269

1.099

917

B₁

973

986

1.013

918

B₁

279

396

1.418

919

B₁

165

262

1.590

920

B₂

3233

3017

0.933

921

B₂

3118

2936

0.942

922

B₂

1515

1438

0.949

923

B₂

1377

1322

0.960

924

B₂

965

958

0.992

925

B₂

626

771

1.232

926

B₂

317

465

1.468

927

CH₃CHClCH₃

Propane, 2-chloro-

3190

3005

0.942

100

928

3166

2955

0.933

100

929

3147

2927

0.930

100

930

3080

2878

0.934

100

931

1590

1472

0.926

100

932

1577

1454

0.922

100

933

1493

1390

0.931

100

934

1307

1270

0.972

100

935

1234

1163

0.942

100

936

1109

1065

0.960

100

937

888

1.000

100

938

581

633

1.090

100

939

420

418

0.994

100

940

335

336

1.004

100

941

275

253

0.920

100

942

3173

2997

0.944

100

943

3146

2985

0.949

100

944

3076

2947

0.958

100

945

1571

1472

0.937

100

946

1564

1454

0.929

100

947

1478

1377

0.932

100

948

1411

1334

0.946

100

949

1163

1123

0.966

100

950

1006

972

0.966

100

951

984

936

0.951

100

952

315

317

1.006

100

953

253

276

1.090

100

954

C₆H₆

Benzene

A_1g

3238

3062

0.946

101

955

A_1g

1009

992

0.983

101

956

A_2g

1443

1326

0.919

101

957

A_2u

700

673

0.962

101

958

B_1u

3199

3068

0.959

101

959

B_1u

1070

1010

0.944

101

960

B_2g

1019

995

0.976

101

961

B_2g

741

703

0.949

101

962

B_2u

1317

1310

0.995

101

963

B_2u

1235

1150

0.931

101

964

E_1g

878

849

0.967

101

965

E_1u

3225

3063

0.950

101

966

E_1u

1544

1486

0.962

101

967

E_1u

1068

1038

0.972

101

968

E_2g

3208

3047

0.950

101

969

E_2g

1623

1596

0.983

101

970

E_2g

1246

1178

0.945

101

971

E_2g

650

606

0.933

101

972

E_2u

994

975

0.981

101

973

E_2u

422

410

0.972

101

974

C₄H₈

cyclobutane

A₁

3157

2951

0.935

102

975

A₁

3118

2862

0.918

102

976

A₁

1583

1468

0.927

102

977

A₁

1193

1153

0.966

102

978

A₁

987

1004

1.017

102

979

A₁

200

199

0.995

102

980

A₂

1307

1260

0.964

102

981

A₂

1018

941

0.924

102

982

B₁

1302

1231

0.946

102

983

B₁

1194

1142

0.956

102

984

B₁

915

928

1.014

102

985

B₂

3189

2973

0.932

102

986

B₂

3111

2934

0.943

102

987

B₂

1560

1440

0.923

102

988

B₂

917

883

0.963

102

989

B₂

650

625

0.961

102

990

3171

2959

0.933

102

991

3111

2862

0.920

102

992

1552

1441

0.928

102

993

1326

1252

0.944

102

994

1275

1217

0.955

102

995

890

893

1.003

102

996

765

746

0.974

102

997

CH₃CH₂CH₂CN

Butanenitrile

3149

2977

0.946

103

998

3098

2895

0.935

103

999

3081

2888

0.937

103

1000

3075

2883

0.938

103

1001

2272

2263

0.996

103

1002

1590

1472

0.926

103

1003

1576

1457

0.925

103

1004

1555

1438

0.925

103

1005

1486

1393

0.937

103

1006

1418

1346

0.950

103

1007

1368

1334

0.975

103

1008

1147

1100

0.959

103

1009

1033

1053

1.019

103

1010

952

920

0.967

103

1011

893

842

0.943

103

1012

566

551

0.974

103

1013

366

358

0.979

103

1014

185

103

1015

3154

2986

0.947

103

1016

3130

2964

0.947

103

1017

3115

2950

0.947

103

1018

1588

1469

0.925

103

1019

1386

1267

0.914

103

1020

1328

1234

0.929

103

1021

1191

1083

0.909

103

1022

925

871

0.941

103

1023

774

764

0.987

103

1024

450

370

0.822

103

1025

249

103

1026

105

103

1027

C₃H₆O₃

1,3,5-Trioxane

A₁

3215

3020

0.939

104

1028

A₁

3006

2855

0.950

104

1029

A₁

1586

1477

0.931

104

1030

A₁

1223

1168

0.955

104

1031

A₁

944

970

1.028

104

1032

A₁

704

749

1.064

104

1033

A₁

438

476

1.086

104

1034

A₂

1408

104

1035

A₂

1250

1255

1.004

104

1036

A₂

898

104

1037

3208

3020

0.941

104

1038

2990

2855

0.955

104

1039

1566

1477

0.943

104

1040

1462

1412

0.966

104

1041

1330

1309

0.984

104

1042

1141

1168

1.024

104

1043

1046

1068

1.021

104

1044

893

935

1.047

104

1045

504

524

1.040

104

1046

285

307

1.079

104

1047

CH₃CH(CH₃)CH₃

Isobutane

A₁

3135

2965

0.946

105

1048

A₁

3065

2904

0.947

105

1049

A₁

3063

2880

0.940

105

1050

A₁

1599

1477

0.924

105

1051

A₁

1493

1394

0.933

105

1052

A₁

1263

1177

0.932

105

1053

A₁

796

797

1.002

105

1054

A₁

441

426

0.966

105

1055

A₂

3127

105

1056

A₂

1570

105

1057

A₂

1008

105

1058

A₂

234

198

0.848

105

1059

3132

2962

0.946

105

1060

3123

2951

0.945

105

1061

3059

2887

0.944

105

1062

1592

1468

0.922

105

1063

1576

1459

0.926

105

1064

1468

1371

0.934

105

1065

1407

1330

0.945

105

1066

1229

1166

0.949

105

1067

1000

961

0.961

105

1068

957

918

0.960

105

1069

372

367

0.987

105

1070

270

280

1.037

105

1071

CH₃CH₂CH₂CH₃

Butane

A_g

434

1442

3.323

106

1072

A_g

846

1361

1.608

106

1073

A_u

1350

1257

0.931

106

1074

B_g

1588

1300

0.819

106

1075

B_u

3068

2870

0.935

106

1076

B_u

3072

1461

0.476

106

1077

B_u

3138

964

0.307

106

1078

C₆H₅CHO

benzaldehyde

3238

3099

0.957

107

1079

3229

3081

0.954

107

1080

3220

3081

0.957

107

1081

3209

3043

0.948

107

1082

3193

3034

0.950

107

1083

2946

2806

0.953

107

1084

1678

1728

1.030

107

1085

1630

1614

0.990

107

1086

1609

1603

0.996

107

1087

1546

1492

0.965

107

1088

1513

1460

0.965

107

1089

1445

1387

0.960

107

1090

1384

1314

0.950

107

1091

1330

1276

0.960

107

1092

1247

1202

0.964

107

1093

1238

1168

0.943

107

1094

1223

1158

0.947

107

1095

1116

1074

0.963

107

1096

1061

1026

0.967

107

1097

1033

996

0.965

107

1098

846

825

0.975

107

1099

678

649

0.958

107

1100

659

617

0.937

107

1101

449

437

0.974

107

1102

222

224

1.010

107

1103

1068

1003

0.939

107

1104

1021

996

0.976

107

1105

1006

978

0.972

107

1106

952

918

0.964

107

1107

881

852

0.967

107

1108

773

740

0.957

107

1109

726

688

0.948

107

1110

481

450

0.936

107

1111

431

400

0.929

107

1112

256

217

0.848

107

1113

139

111

0.798

107

1114

C₈H₈

cubane

A_1g

3215

2995

0.932

108

1115

A_1g

1001

1002

1.001

108

1116

A_2u

3171

2978

0.939

108

1117

A_2u

1090

839

0.770

108

1118

E_g

1129

1083

0.959

108

1119

E_g

930

912

0.981

108

1120

E_u

1216

1151

0.947

108

1121

E_u

640

617

0.964

108

1122

T_1g

1202

1130

0.940

108

1123

T_1u

3191

2978

0.933

108

1124

T_1u

1272

1230

0.967

108

1125

T_1u

866

853

0.985

108

1126

T_2g

3181

2970

0.934

108

1127

T_2g

1228

1182

0.962

108

1128

T_2g

843

821

0.974

108

1129

T_2g

705

665

0.943

108

1130

T_2u

1087

1036

0.953

108

1131

T_2u

849

829

0.977

108

1132

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.

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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