CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

B2PLYP=FULL/6-31+G**

Scale factor	How many	Source
Molecules	Vibrations
0.951 ± 0.037	213	3170	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.951 ± 0.037

213

3170

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4528	4161	0.919	1	1
LiH	Lithium Hydride	1	Σ	1412	1360	0.963	2	2
CH	Methylidyne	1	Σ	2896	2733	0.944	3	3
CN	Cyano radical	1	Σ	2096	2042	0.974	4	4
N₂	Nitrogen diatomic	1	Σ_g	2346	2330	0.993	5	5
		1	Σ_g	1762	1733	0.984	5	6
OH	Hydroxyl radical	1	Σ	3757	3570	0.950	6	7
CO	Carbon monoxide	1	Σ	2152	2143	0.996	7	8
HF	Hydrogen fluoride	1	Σ	4100	3961	0.966	8	9
CF	Fluoromethylidyne	1	Σ	1270	1286	1.013	9	10
F₂	Fluorine diatomic	1	Σ_g	989	894	0.904	10	11
NaF	sodium fluoride	1	Σ	519	529	1.018	11	12
HCl	Hydrogen chloride	1	Σ	3019	2886	0.956	12	13
LiCl	lithium chloride	1	Σ	623	634	1.017	13	14
CCl	carbon monochloride	1	Σ	864	866	1.003	14	15
NaCl	Sodium Chloride	1	Σ	356	361	1.015	15	16
Cl₂	Chlorine diatomic	1	Σ_g	525	554	1.056	16	17
MgH₂	magnesium dihydride	2	Σ_u	1644	1572	0.956	17	18
		3	Π_u	453	440	0.972	17	19
HCN	Hydrogen cyanide	1	Σ	3489	3312	0.949	18	20
		2	Σ	2133	2089	0.980	18	21
		3	Π	733	712	0.972	18	22
H₂O	Water	1	A₁	3840	3657	0.952	19	23
		2	A₁	1619	1595	0.985	19	24
		3	B₂	3972	3756	0.946	19	25
LiOH	lithium hydroxide	1	Σ	4031	3688	0.915	20	26
		2	Σ	947	871	0.920	20	27
		3	Π	396	257	0.648	20	28
HCO	Formyl radical	1	A'	2754	2434	0.884	21	29
		2	A'	1892	1868	0.987	21	30
		3	A'	1127	1081	0.959	21	31
HO₂	Hydroperoxy radical	1	A'	3649	3436	0.942	22	32
		2	A'	1424	1392	0.977	22	33
		3	A'	1169	1098	0.939	22	34
CO₂	Carbon dioxide	1	Σ_g	1336	1333	0.998	23	35
		2	Σ_u	2396	2349	0.980	23	36
		3	Π_u	647	667	1.031	23	37
H₂S	Hydrogen sulfide	1	A₁	2753	2615	0.950	24	38
		2	A₁	1243	1183	0.952	24	39
		3	B₂	2776	2626	0.946	24	40
OCS	Carbonyl sulfide	1	Σ	2081	2062	0.991	25	41
		2	Σ	876	859	0.980	25	42
		3	Π	496	520	1.049	25	43
SO₂	Sulfur dioxide	1	A₁	1078	1151	1.068	26	44
		2	A₁	487	518	1.063	26	45
		3	B₂	1272	1362	1.070	26	46
CS₂	Carbon disulfide	1	Σ_g	669	658	0.983	27	47
		2	Σ_u	1563	1535	0.982	27	48
		3	Π_u	394	397	1.007	27	49
CF₂	Difluoromethylene	1	A₁	1215	1225	1.008	28	50
		2	A₁	654	667	1.021	28	51
		3	B₂	1101	1114	1.012	28	52
NF₂	Difluoroamino radical	1	A₁	1082	1075	0.993	29	53
		2	A₁	557	573	1.028	29	54
		3	B₂	934	942	1.009	29	55
ClNO	Nitrosyl chloride	1	A'	1859	1800	0.968	30	56
		2	A'	597	596	0.998	30	57
		3	A'	322	332	1.032	30	58
C₂H₂	Acetylene	1	Σ_g	3551	3374	0.950	31	59
		2	Σ_g	2031	1974	0.972	31	60
		3	Σ_u	3459	3289	0.951	31	61
		4	Π_g	563	612	1.088	31	62
		5	Π_u	762	730	0.959	31	63
NH₃	Ammonia	1	A₁	3524	3337	0.947	32	64
		2	A₁	1022	950	0.929	32	65
		3	E	3676	3444	0.937	32	66
		4	E	1693	1627	0.961	32	67
C₂N₂	Cyanogen	1	Σ_g	2355	2330	0.989	33	68
		2	Σ_g	880	846	0.962	33	69
		3	Σ_u	2182	2158	0.989	33	70
		4	Π_g	561	503	0.897	33	71
		5	Π_u	247	234	0.946	33	72
H₂CO	Formaldehyde	1	A₁	2974	2782	0.936	34	73
		2	A₁	1791	1746	0.975	34	74
		3	A₁	1554	1500	0.965	34	75
		4	B₁	1204	1167	0.970	34	76
		5	B₂	3045	2843	0.934	34	77
		6	B₂	1273	1249	0.981	34	78
H₂O₂	Hydrogen peroxide	1	A	3803	3599	0.946	35	79
		2	A	1445	1402	0.970	35	80
		3	A	922	877	0.951	35	81
		4	A	370	371	1.003	35	82
		5	B	3803	3608	0.949	35	83
		6	B	1299	1266	0.975	35	84
H₂CS	Thioformaldehyde	1	A₁	3124	2971	0.951	36	85
		2	A₁	1533	1456	0.950	36	86
		3	A₁	1080	1059	0.980	36	87
		4	B₁	1041	990	0.951	36	88
		5	B₂	3214	3025	0.941	36	89
		6	B₂	1030	991	0.962	36	90
SO₃	Sulfur trioxide	1	A₁'	991	1065	1.075	37	91
		2	A₂"	448	498	1.111	37	92
		3	E'	1324	1391	1.050	37	93
		4	E'	488	530	1.087	37	94
CF₂O	Carbonic difluoride	1	A₁	1962	1928	0.983	38	95
		2	A₁	955	965	1.011	38	96
		3	A₁	566	584	1.031	38	97
		4	B₁	760	774	1.018	38	98
		5	B₂	1230	1249	1.015	38	99
		6	B₂	604	626	1.037	38	100
CF₃	Trifluoromethyl radical	1	A₁	1080	1089	1.009	39	101
		2	A₁	688	701	1.018	39	102
		3	E	1248	1260	1.010	39	103
		4	E	496	509	1.026	39	104
NF₃	Nitrogen trifluoride	1	A₁	1035	1032	0.997	40	105
		2	A₁	638	647	1.015	40	106
		3	E	894	907	1.015	40	107
		4	E	481	492	1.024	40	108
CH₄	Methane	1	A₁	3076	2917	0.948	41	109
		2	E	1585	1534	0.968	41	110
		3	T₂	3199	3019	0.944	41	111
		4	T₂	1372	1306	0.952	41	112
CH₂NH	Methanimine	1	A'	3485	3263	0.936	42	113
		2	A'	3201	3024	0.945	42	114
		3	A'	3085	2914	0.945	42	115
		4	A'	1707	1638	0.960	42	116
		5	A'	1510	1452	0.961	42	117
		6	A'	1382	1344	0.973	42	118
		7	A'	1078	1058	0.981	42	119
		8	A"	1170	1127	0.963	42	120
		9	A"	1102	1061	0.962	42	121
CH₂CO	Ketene	1	A₁	3237	3070	0.948	43	122
		2	A₁	2199	2152	0.978	43	123
		3	A₁	1432	1388	0.969	43	124
		4	A₁	1166	1118	0.959	43	125
		5	B₁	591	588	0.995	43	126
		6	B₁	517	528	1.022	43	127
		7	B₂	3340	3166	0.948	43	128
		8	B₂	1002	977	0.974	43	129
		9	B₂	438	433	0.988	43	130
HCOOH	Formic acid	1	A'	3763	3570	0.949	44	131
		2	A'	3141	2943	0.937	44	132
		3	A'	1806	1770	0.980	44	133
		4	A'	1416	1387	0.979	44	134
		5	A'	1300	1229	0.945	44	135
		6	A'	1135	1105	0.974	44	136
		7	A'	622	625	1.005	44	137
		8	A"	1055	1033	0.979	44	138
		9	A"	685	638	0.931	44	139
HNO₃	Nitric acid	1	A'	3735	3550	0.950	45	140
		2	A'	1756	1708	0.973	45	141
		3	A'	1337	1331	0.996	45	142
		4	A'	1317	1325	1.006	45	143
		5	A'	883	879	0.995	45	144
		6	A'	641	647	1.009	45	145
		7	A'	575	579	1.007	45	146
		8	A"	752	762	1.013	45	147
		9	A"	469	456	0.972	45	148
C₃O₂	Carbon suboxide	1	Σ_g	2230	2196	0.985	46	149
		2	Σ_g	778	786	1.011	46	150
		3	Σ_u	2409	2258	0.937	46	151
		4	Σ_u	1615	1573	0.974	46	152
		5	Π_g	592	573	0.968	46	153
		6	Π_u	702	550	0.783	46	154
		7	Π_u	167	61	0.365	46	155
CH₃F	Methyl fluoride	1	A₁	3094	2930	0.947	47	156
		2	A₁	1506	1464	0.972	47	157
		3	A₁	1045	1049	1.003	47	158
		4	E	3194	3006	0.941	47	159
		5	E	1524	1467	0.963	47	160
		6	E	1202	1182	0.983	47	161
CH₂F₂	Methane, difluoro-	1	A₁	3132	2948	0.941	48	162
		2	A₁	1557	1508	0.969	48	163
		3	A₁	1109	1111	1.002	48	164
		4	A₁	514	529	1.028	48	165
		5	A₂	1281	1262	0.985	48	166
		6	B₁	3218	3014	0.937	48	167
		7	B₁	1187	1178	0.993	48	168
		8	B₂	1472	1435	0.975	48	169
		9	B₂	1084	1090	1.006	48	170
CHF₃	Methane, trifluoro-	1	A₁	3218	3036	0.943	49	171
		2	A₁	1135	1117	0.984	49	172
		3	A₁	685	700	1.022	49	173
		4	E	1403	1372	0.978	49	174
		5	E	1154	1152	0.998	49	175
		6	E	495	507	1.024	49	176
CH₃Cl	Methyl chloride	1	A₁	3122	2966	0.950	50	177
		2	A₁	1425	1355	0.951	50	178
		3	A₁	739	732	0.991	50	179
		4	E	3230	3042	0.942	50	180
		5	E	1509	1455	0.964	50	181
		6	E	1053	1015	0.964	50	182
CH₂Cl₂	Methylene chloride	1	A₁	3170	2999	0.946	51	183
		2	A₁	1491	1467	0.984	51	184
		3	A₁	720	717	0.995	51	185
		4	A₁	289	282	0.977	51	186
		5	A₂	1203	1153	0.959	51	187
		6	B₁	3253	3040	0.935	51	188
		7	B₁	925	898	0.971	51	189
		8	B₂	1335	1268	0.950	51	190
		9	B₂	760	758	0.997	51	191
CF₃Cl	Methane, chlorotrifluoro-	1	A₁	1108	1105	0.997	52	192
		2	A₁	775	781	1.008	52	193
		3	A₁	475	476	1.003	52	194
		4	E	1209	1212	1.002	52	195
		5	E	549	563	1.026	52	196
		6	E	346	350	1.011	52	197
SiH₂Cl₂	dichlorosilane	1	A₁	2339	2224	0.951	53	198
		2	A₁	979	954	0.974	53	199
		3	A₁	525	527	1.004	53	200
		4	A₁	188	188	1.002	53	201
		5	A₂	727	710	0.977	53	202
		6	B₁	2355	2237	0.950	53	203
		7	B₁	606	602	0.994	53	204
		8	B₂	906	876	0.967	53	205
		9	B₂	588	590	1.004	53	206
CHCl₃	Chloroform	1	A₁	3221	3034	0.942	54	207
		2	A₁	681	680	0.998	54	208
		3	A₁	375	366	0.976	54	209
		4	E	1271	1220	0.960	54	210
		5	E	771	774	1.004	54	211
		6	E	266	260	0.976	54	212
CF₂Cl₂	difluorodichloromethane	1	A₁	1100	1101	1.001	55	213
		2	A₁	661	667	1.009	55	214
		3	A₁	454	458	1.008	55	215
		4	A₁	267	262	0.983	55	216
		5	A₂	322	322	1.000	55	217
		6	B₁	921	902	0.980	55	218
		7	B₁	437	437	1.000	55	219
		8	B₂	1150	1159	1.008	55	220
		9	B₂	435	446	1.025	55	221
CCl₄	Carbon tetrachloride	1	A₁	462	459	0.993	56	222
		2	E	220	217	0.985	56	223
		3	T₂	780	776	0.994	56	224
		4	T₂	323	314	0.973	56	225
C₂H₄	Ethylene	1	A_g	3200	3026	0.946	57	226
		2	A_g	1702	1623	0.953	57	227
		3	A_g	1392	1342	0.964	57	228
		4	A_u	1064	1023	0.961	57	229
		5	B_1u	3184	2989	0.939	57	230
		6	B_1u	1497	1444	0.964	57	231
		7	B_2g	955	940	0.984	57	232
		8	B_2u	3292	3105	0.943	57	233
		9	B_2u	841	826	0.982	57	234
		10	B_3g	3267	3086	0.945	57	235
		11	B_3g	1253	1217	0.971	57	236
		12	B_3u	983	949	0.966	57	237
C₃H₃	Propargyl radical	1	A₁	3505	3322	0.948	58	238
		6	B₁	673	687	1.022	58	239
		7	B₁	460	490	1.064	58	240
C₄H₂	Diacetylene	6	Π_g	687	627	0.912	59	241
		7	Π_g	617	482	0.782	59	242
		8	Π_u	627	630	1.005	59	243
		9	Π_u	263	231	0.879	59	244
N₂H₄	Hydrazine	1	A	3633	3398	0.935	60	245
		2	A	3517	3329	0.947	60	246
		3	A	1720	1642	0.955	60	247
		4	A	1339	1275	0.952	60	248
		5	A	1130	1076	0.952	60	249
		6	A	829	780	0.941	60	250
		7	A	463	377	0.813	60	251
		8	B	3636	3350	0.921	60	252
		9	B	3511	3314	0.944	60	253
		10	B	1700	1628	0.957	60	254
		11	B	1308	1275	0.975	60	255
		12	B	983	966	0.982	60	256
CH₃CN	Acetonitrile	1	A₁	3099	2954	0.953	61	257
		2	A₁	2305	2267	0.983	61	258
		3	A₁	1437	1385	0.964	61	259
		4	A₁	933	920	0.986	61	260
		5	E	3186	3009	0.944	61	261
		6	E	1503	1448	0.964	61	262
		7	E	1074	1041	0.969	61	263
		8	E	365	362	0.992	61	264
CH₃OH	Methyl alcohol	1	A'	3874	3681	0.950	62	265
		2	A'	3186	3000	0.942	62	266
		3	A'	3050	2844	0.933	62	267
		4	A'	1538	1477	0.961	62	268
		5	A'	1506	1455	0.966	62	269
		6	A'	1369	1345	0.982	62	270
		7	A'	1081	1060	0.980	62	271
		8	A'	1058	1033	0.976	62	272
		9	A"	3111	2960	0.952	62	273
		10	A"	1526	1477	0.968	62	274
		11	A"	1188	1165	0.980	62	275
		12	A"	317	200	0.631	62	276
CHONH₂	formamide	1	A'	3776	3564	0.944	63	277
		2	A'	3627	3439	0.948	63	278
		3	A'	3031	2854	0.941	63	279
		4	A'	1790	1754	0.980	63	280
		5	A'	1640	1577	0.962	63	281
		6	A'	1429	1390	0.973	63	282
		7	A'	1282	1258	0.981	63	283
		8	A'	1061	1046	0.985	63	284
		9	A'	566	581	1.026	63	285
		10	A"	1041	1021	0.981	63	286
		11	A"	637	603	0.946	63	287
		12	A"	193	289	1.495	63	288
C₂H₂O₂	Ethanedial	1	A_g	3029	2843	0.939	64	289
		2	A_g	1779	1745	0.981	64	290
		3	A_g	1390	1338	0.962	64	291
		4	A_g	1092	1065	0.975	64	292
		5	A_g	559	551	0.985	64	293
		6	A_u	820	801	0.976	64	294
		7	A_u	135	127	0.944	64	295
		8	B_g	1074	1048	0.976	64	296
		9	B_u	3025	2835	0.937	64	297
		10	B_u	1764	1732	0.982	64	298
		11	B_u	1351	1312	0.971	64	299
		12	B_u	342	339	0.990	64	300
CH₃SH	Methanethiol	1	A'	3200	3000	0.938	65	301
		2	A'	3102	2931	0.945	65	302
		3	A'	2747	2597	0.945	65	303
		4	A'	1513	1475	0.975	65	304
		5	A'	1404	1335	0.951	65	305
		6	A'	1124	1074	0.956	65	306
		7	A'	816	803	0.984	65	307
		8	A'	723	708	0.979	65	308
		9	A"	3195	3000	0.939	65	309
		10	A"	1498	1430	0.955	65	310
		11	A"	998	976	0.978	65	311
CH₂CHF	Ethene, fluoro-	1	A'	3326	3115	0.937	66	312
		2	A'	3272	3080	0.941	66	313
		3	A'	3223	3052	0.947	66	314
		4	A'	1720	1654	0.962	66	315
		5	A'	1432	1380	0.964	66	316
		6	A'	1344	1306	0.971	66	317
		7	A'	1167	1156	0.991	66	318
		8	A'	938	929	0.991	66	319
		9	A'	483	483	1.001	66	320
		10	A"	962	940	0.977	66	321
		11	A"	882	863	0.978	66	322
		12	A"	725	711	0.981	66	323
PF₅	Phosphorus pentafluoride	1	A₁'	772	816	1.058	67	324
		2	A₁'	642	648	1.010	67	325
		3	A₂"	953	947	0.994	67	326
		4	A₂"	539	575	1.067	67	327
		5	E'	999	1024	1.025	67	328
		6	E'	500	533	1.066	67	329
		7	E'	161	174	1.083	67	330
		8	E"	476	520	1.092	67	331
CH₃CCH	propyne	1	A₁	3510	3334	0.950	68	332
		2	A₁	3082	2918	0.947	68	333
		3	A₁	2199	2124	0.966	68	334
		4	A₁	1440	1382	0.960	68	335
		5	A₁	947	931	0.983	68	336
		6	E	3158	3008	0.952	68	337
		7	E	1507	1452	0.964	68	338
		8	E	1071	1053	0.984	68	339
		9	E	606	633	1.045	68	340
		10	E	324	328	1.012	68	341
CH₂CCH₂	allene	1	A₁	3183	3015	0.947	69	342
		2	A₁	1506	1443	0.958	69	343
		3	A₁	1109	1073	0.968	69	344
		4	B₁	889	865	0.973	69	345
		5	B₂	3181	3007	0.945	69	346
		6	B₂	2050	1957	0.955	69	347
		7	B₂	1453	1398	0.962	69	348
		8	E	3266	3086	0.945	69	349
		9	E	1032	999	0.968	69	350
		10	E	872	841	0.964	69	351
		11	E	368	355	0.963	69	352
C₃H₄	cyclopropene	1	A₁	3348	3158	0.943	70	353
		2	A₁	3097	2909	0.939	70	354
		3	A₁	1724	1653	0.959	70	355
		4	A₁	1552	1483	0.956	70	356
		5	A₁	1170	1110	0.949	70	357
		6	A₁	939	905	0.964	70	358
		7	A₂	1027	996	0.970	70	359
		8	A₂	840	820	0.976	70	360
		9	B₁	3167	2995	0.946	70	361
		10	B₁	1127	1088	0.966	70	362
		11	B₁	581	569	0.979	70	363
		12	B₂	3303	3124	0.946	70	364
		13	B₂	1091	1043	0.956	70	365
		14	B₂	1048	1011	0.965	70	366
		15	B₂	792	769	0.971	70	367
CH₃NH₂	methyl amine	1	A'	3553	3361	0.946	71	368
		2	A'	3121	2961	0.949	71	369
		3	A'	3025	2820	0.932	71	370
		4	A'	1691	1623	0.960	71	371
		5	A'	1527	1473	0.964	71	372
		6	A'	1485	1430	0.963	71	373
		7	A'	1187	1130	0.952	71	374
		8	A'	1077	1044	0.970	71	375
		9	A'	842	780	0.927	71	376
		10	A"	3648	3427	0.939	71	377
		11	A"	3164	2985	0.943	71	378
		12	A"	1547	1485	0.960	71	379
		13	A"	1361	1335	0.981	71	380
		14	A"	982			71	381
		15	A"	317	268	0.845	71	382
CH₂N₄	1H-Tetrazole	1	A'	3692	3447	0.934	72	383
		2	A'	3339	3102	0.929	72	384
		3	A'	1506	1441	0.957	72	385
		4	A'	1468	1384	0.943	72	386
		5	A'	1270	1259	0.991	72	387
		6	A'	1263	1159	0.918	72	388
		7	A'	1152	1084	0.941	72	389
		8	A'	1068	1015	0.950	72	390
		9	A'	1052	1002	0.953	72	391
		10	A'	1008	969	0.961	72	392
		11	A'	965	925	0.959	72	393
		12	A"	844	906	1.073	72	394
		13	A"	725	663	0.915	72	395
		14	A"	685	658	0.960	72	396
		15	A"	566	578	1.020	72	397
CH₃CHO	Acetaldehyde	1	A'	3199	3014	0.942	73	398
		2	A'	3072	2923	0.951	73	399
		3	A'	2958	2716	0.918	73	400
		4	A'	1792	1743	0.973	73	401
		5	A'	1488	1433	0.963	73	402
		6	A'	1439	1395	0.969	73	403
		7	A'	1406	1352	0.962	73	404
		8	A'	1146	1114	0.972	73	405
		9	A'	904	867	0.959	73	406
		10	A'	510	509	0.997	73	407
		11	A"	3142	2964	0.943	73	408
		12	A"	1497	1431	0.956	73	409
		13	A"	1146	1102	0.962	73	410
		14	A"	785	764	0.974	73	411
		15	A"	145	150	1.035	73	412
C₂H₄O	Ethylene oxide	1	A₁	3153	3006	0.953	74	413
		2	A₁	1567	1467	0.936	74	414
		3	A₁	1312	1267	0.966	74	415
		4	A₁	1167	1146	0.982	74	416
		5	A₁	893	857	0.960	74	417
		6	A₂	3236	3063	0.947	74	418
		7	A₂	1194	1050	0.880	74	419
		8	A₂	1054	1020	0.968	74	420
		9	B₁	3249	3065	0.943	74	421
		10	B₁	1174	1146	0.976	74	422
		11	B₁	829	797	0.962	74	423
		12	B₂	3146	3006	0.956	74	424
		13	B₂	1532	1459	0.952	74	425
		14	B₂	1171	1159	0.990	74	426
		15	B₂	842	824	0.979	74	427
C₂H₄S	Thiirane	1	A₁	3177	3014	0.949	75	428
		2	A₁	1532	1457	0.951	75	429
		5	A₁	643	627	0.975	75	430
		11	B₁	850	824	0.969	75	431
		12	B₂	3175	3013	0.949	75	432
		14	B₂	1103	1051	0.953	75	433
SF₆	Sulfur Hexafluoride	1	A_1g	721	774	1.073	76	434
		2	E_g	624	642	1.029	76	435
		3	T_1u	930	948	1.019	76	436
		4	T_1u	565	616	1.088	76	437
		5	T_2g	479	525	1.095	76	438
		6	T_2u	318	347	1.091	76	439
C₂H₆	Ethane	1	A_1g	3077	2954	0.960	77	440
		2	A_1g	1456	1388	0.953	77	441
		3	A_1g	1018	995	0.977	77	442
		4	A_1u	319	289	0.906	77	443
		5	A_2u	3076	2896	0.942	77	444
		6	A_2u	1431	1379	0.963	77	445
		7	E_g	3138	2969	0.946	77	446
		8	E_g	1530	1468	0.959	77	447
		9	E_g	1241	1190	0.959	77	448
		10	E_u	3161	2985	0.944	77	449
		11	E_u	1532	1469	0.959	77	450
		12	E_u	835	822	0.985	77	451
C₃H₅	Allyl radical	1	A₁	3299	3114	0.944	78	452
		2	A₁	3199	3048	0.953	78	453
		4	A₁	1550	1488	0.960	78	454
		5	A₁	1292	1245	0.964	78	455
		6	A₁	1053	1066	1.012	78	456
		7	A₁	432	427	0.988	78	457
		9	A₂	561	549	0.979	78	458
		10	B₁	1019	968	0.950	78	459
		11	B₁	808	802	0.992	78	460
		12	B₁	535	518	0.968	78	461
		13	B₂	3297	3105	0.942	78	462
		14	B₂	3192	3016	0.945	78	463
		15	B₂	1535	1463	0.953	78	464
		16	B₂	1440	1389	0.965	78	465
		17	B₂	1203	1182	0.982	78	466
Si₂H₆	disilane	1	A_1g	2275	2152	0.946	79	467
		2	A_1g	953	909	0.954	79	468
		3	A_1g	444	434	0.978	79	469
		4	A_1u	141	131	0.929	79	470
		5	A_2u	2264	2154	0.951	79	471
		6	A_2u	877	844	0.962	79	472
		7	E_g	2276	2155	0.947	79	473
		8	E_g	965	929	0.963	79	474
		9	E_g	652	625	0.960	79	475
		10	E_u	2285	2179	0.954	79	476
		11	E_u	980	940	0.958	79	477
		12	E_u	385	379	0.985	79	478
C₃H₃NO	Isoxazole	1	A'	3335	3160	0.948	80	479
		2	A'	3314	3128	0.944	80	480
		3	A'	3294	3086	0.937	80	481
		4	A'	1601	1561	0.975	80	482
		5	A'	1475	1433	0.971	80	483
		6	A'	1410	1371	0.972	80	484
		7	A'	1254	1218	0.972	80	485
		8	A'	1164	1130	0.971	80	486
		9	A'	1130	1096	0.969	80	487
		10	A'	1057	1024	0.969	80	488
		11	A'	931	920	0.987	80	489
		12	A'	914	900	0.985	80	490
		13	A'	873	857	0.982	80	491
		14	A"	892	890	0.998	80	492
		15	A"	852	866	1.016	80	493
		16	A"	777	765	0.985	80	494
		17	A"	637	631	0.991	80	495
		18	A"	596	592	0.993	80	496
C₃H₃NO	Oxazole	1	A'	3354	3170	0.945	81	497
		2	A'	3336	3144	0.943	81	498
		3	A'	3318	3141	0.947	81	499
		4	A'	1581	1537	0.972	81	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4528

4161

0.919

LiH

Lithium Hydride

1412

1360

0.963

Methylidyne

2896

2733

0.944

Cyano radical

2096

2042

0.974

N₂

Nitrogen diatomic

Σ_g

2346

2330

0.993

Σ_g

1762

1733

0.984

Hydroxyl radical

3757

3570

0.950

Carbon monoxide

2152

2143

0.996

Hydrogen fluoride

4100

3961

0.966

Fluoromethylidyne

1270

1286

1.013

F₂

Fluorine diatomic

Σ_g

989

894

0.904

NaF

sodium fluoride

519

529

1.018

HCl

Hydrogen chloride

3019

2886

0.956

LiCl

lithium chloride

623

634

1.017

CCl

carbon monochloride

864

866

1.003

NaCl

Sodium Chloride

356

361

1.015

Cl₂

Chlorine diatomic

Σ_g

525

554

1.056

MgH₂

magnesium dihydride

Σ_u

1644

1572

0.956

Π_u

453

440

0.972

HCN

Hydrogen cyanide

3489

3312

0.949

2133

2089

0.980

733

712

0.972

H₂O

Water

A₁

3840

3657

0.952

A₁

1619

1595

0.985

B₂

3972

3756

0.946

LiOH

lithium hydroxide

4031

3688

0.915

947

871

0.920

396

257

0.648

HCO

Formyl radical

2754

2434

0.884

1892

1868

0.987

1127

1081

0.959

HO₂

Hydroperoxy radical

3649

3436

0.942

1424

1392

0.977

1169

1098

0.939

CO₂

Carbon dioxide

Σ_g

1336

1333

0.998

Σ_u

2396

2349

0.980

Π_u

647

667

1.031

H₂S

Hydrogen sulfide

A₁

2753

2615

0.950

A₁

1243

1183

0.952

B₂

2776

2626

0.946

OCS

Carbonyl sulfide

2081

2062

0.991

876

859

0.980

496

520

1.049

SO₂

Sulfur dioxide

A₁

1078

1151

1.068

A₁

487

518

1.063

B₂

1272

1362

1.070

CS₂

Carbon disulfide

Σ_g

669

658

0.983

Σ_u

1563

1535

0.982

Π_u

394

397

1.007

CF₂

Difluoromethylene

A₁

1215

1225

1.008

A₁

654

667

1.021

B₂

1101

1114

1.012

NF₂

Difluoroamino radical

A₁

1082

1075

0.993

A₁

557

573

1.028

B₂

934

942

1.009

ClNO

Nitrosyl chloride

1859

1800

0.968

597

596

0.998

322

332

1.032

C₂H₂

Acetylene

Σ_g

3551

3374

0.950

Σ_g

2031

1974

0.972

Σ_u

3459

3289

0.951

Π_g

563

612

1.088

Π_u

762

730

0.959

NH₃

Ammonia

A₁

3524

3337

0.947

A₁

1022

950

0.929

3676

3444

0.937

1693

1627

0.961

C₂N₂

Cyanogen

Σ_g

2355

2330

0.989

Σ_g

880

846

0.962

Σ_u

2182

2158

0.989

Π_g

561

503

0.897

Π_u

247

234

0.946

H₂CO

Formaldehyde

A₁

2974

2782

0.936

A₁

1791

1746

0.975

A₁

1554

1500

0.965

B₁

1204

1167

0.970

B₂

3045

2843

0.934

B₂

1273

1249

0.981

H₂O₂

Hydrogen peroxide

3803

3599

0.946

1445

1402

0.970

922

877

0.951

370

371

1.003

3803

3608

0.949

1299

1266

0.975

H₂CS

Thioformaldehyde

A₁

3124

2971

0.951

A₁

1533

1456

0.950

A₁

1080

1059

0.980

B₁

1041

990

0.951

B₂

3214

3025

0.941

B₂

1030

991

0.962

SO₃

Sulfur trioxide

A₁'

991

1065

1.075

A₂"

448

498

1.111

1324

1391

1.050

488

530

1.087

CF₂O

Carbonic difluoride

A₁

1962

1928

0.983

A₁

955

965

1.011

A₁

566

584

1.031

B₁

760

774

1.018

B₂

1230

1249

1.015

B₂

604

626

1.037

100

CF₃

Trifluoromethyl radical

A₁

1080

1089

1.009

101

A₁

688

701

1.018

102

1248

1260

1.010

103

496

509

1.026

104

NF₃

Nitrogen trifluoride

A₁

1035

1032

0.997

105

A₁

638

647

1.015

106

894

907

1.015

107

481

492

1.024

108

CH₄

Methane

A₁

3076

2917

0.948

109

1585

1534

0.968

110

T₂

3199

3019

0.944

111

T₂

1372

1306

0.952

112

CH₂NH

Methanimine

3485

3263

0.936

113

3201

3024

0.945

114

3085

2914

0.945

115

1707

1638

0.960

116

1510

1452

0.961

117

1382

1344

0.973

118

1078

1058

0.981

119

1170

1127

0.963

120

1102

1061

0.962

121

CH₂CO

Ketene

A₁

3237

3070

0.948

122

A₁

2199

2152

0.978

123

A₁

1432

1388

0.969

124

A₁

1166

1118

0.959

125

B₁

591

588

0.995

126

B₁

517

528

1.022

127

B₂

3340

3166

0.948

128

B₂

1002

977

0.974

129

B₂

438

433

0.988

130

HCOOH

Formic acid

3763

3570

0.949

131

3141

2943

0.937

132

1806

1770

0.980

133

1416

1387

0.979

134

1300

1229

0.945

135

1135

1105

0.974

136

622

625

1.005

137

1055

1033

0.979

138

685

638

0.931

139

HNO₃

Nitric acid

3735

3550

0.950

140

1756

1708

0.973

141

1337

1331

0.996

142

1317

1325

1.006

143

883

879

0.995

144

641

647

1.009

145

575

579

1.007

146

752

762

1.013

147

469

456

0.972

148

C₃O₂

Carbon suboxide

Σ_g

2230

2196

0.985

149

Σ_g

778

786

1.011

150

Σ_u

2409

2258

0.937

151

Σ_u

1615

1573

0.974

152

Π_g

592

573

0.968

153

Π_u

702

550

0.783

154

Π_u

167

0.365

155

CH₃F

Methyl fluoride

A₁

3094

2930

0.947

156

A₁

1506

1464

0.972

157

A₁

1045

1049

1.003

158

3194

3006

0.941

159

1524

1467

0.963

160

1202

1182

0.983

161

CH₂F₂

Methane, difluoro-

A₁

3132

2948

0.941

162

A₁

1557

1508

0.969

163

A₁

1109

1111

1.002

164

A₁

514

529

1.028

165

A₂

1281

1262

0.985

166

B₁

3218

3014

0.937

167

B₁

1187

1178

0.993

168

B₂

1472

1435

0.975

169

B₂

1084

1090

1.006

170

CHF₃

Methane, trifluoro-

A₁

3218

3036

0.943

171

A₁

1135

1117

0.984

172

A₁

685

700

1.022

173

1403

1372

0.978

174

1154

1152

0.998

175

495

507

1.024

176

CH₃Cl

Methyl chloride

A₁

3122

2966

0.950

177

A₁

1425

1355

0.951

178

A₁

739

732

0.991

179

3230

3042

0.942

180

1509

1455

0.964

181

1053

1015

0.964

182

CH₂Cl₂

Methylene chloride

A₁

3170

2999

0.946

183

A₁

1491

1467

0.984

184

A₁

720

717

0.995

185

A₁

289

282

0.977

186

A₂

1203

1153

0.959

187

B₁

3253

3040

0.935

188

B₁

925

898

0.971

189

B₂

1335

1268

0.950

190

B₂

760

758

0.997

191

CF₃Cl

Methane, chlorotrifluoro-

A₁

1108

1105

0.997

192

A₁

775

781

1.008

193

A₁

475

476

1.003

194

1209

1212

1.002

195

549

563

1.026

196

346

350

1.011

197

SiH₂Cl₂

dichlorosilane

A₁

2339

2224

0.951

198

A₁

979

954

0.974

199

A₁

525

527

1.004

200

A₁

188

1.002

201

A₂

727

710

0.977

202

B₁

2355

2237

0.950

203

B₁

606

602

0.994

204

B₂

906

876

0.967

205

B₂

588

590

1.004

206

CHCl₃

Chloroform

A₁

3221

3034

0.942

207

A₁

681

680

0.998

208

A₁

375

366

0.976

209

1271

1220

0.960

210

771

774

1.004

211

266

260

0.976

212

CF₂Cl₂

difluorodichloromethane

A₁

1100

1101

1.001

213

A₁

661

667

1.009

214

A₁

454

458

1.008

215

A₁

267

262

0.983

216

A₂

322

1.000

217

B₁

921

902

0.980

218

B₁

437

1.000

219

B₂

1150

1159

1.008

220

B₂

435

446

1.025

221

CCl₄

Carbon tetrachloride

A₁

462

459

0.993

222

220

217

0.985

223

T₂

780

776

0.994

224

T₂

323

314

0.973

225

C₂H₄

Ethylene

A_g

3200

3026

0.946

226

A_g

1702

1623

0.953

227

A_g

1392

1342

0.964

228

A_u

1064

1023

0.961

229

B_1u

3184

2989

0.939

230

B_1u

1497

1444

0.964

231

B_2g

955

940

0.984

232

B_2u

3292

3105

0.943

233

B_2u

841

826

0.982

234

B_3g

3267

3086

0.945

235

B_3g

1253

1217

0.971

236

B_3u

983

949

0.966

237

C₃H₃

Propargyl radical

A₁

3505

3322

0.948

238

B₁

673

687

1.022

239

B₁

460

490

1.064

240

C₄H₂

Diacetylene

Π_g

687

627

0.912

241

Π_g

617

482

0.782

242

Π_u

627

630

1.005

243

Π_u

263

231

0.879

244

N₂H₄

Hydrazine

3633

3398

0.935

245

3517

3329

0.947

246

1720

1642

0.955

247

1339

1275

0.952

248

1130

1076

0.952

249

829

780

0.941

250

463

377

0.813

251

3636

3350

0.921

252

3511

3314

0.944

253

1700

1628

0.957

254

1308

1275

0.975

255

983

966

0.982

256

CH₃CN

Acetonitrile

A₁

3099

2954

0.953

257

A₁

2305

2267

0.983

258

A₁

1437

1385

0.964

259

A₁

933

920

0.986

260

3186

3009

0.944

261

1503

1448

0.964

262

1074

1041

0.969

263

365

362

0.992

264

CH₃OH

Methyl alcohol

3874

3681

0.950

265

3186

3000

0.942

266

3050

2844

0.933

267

1538

1477

0.961

268

1506

1455

0.966

269

1369

1345

0.982

270

1081

1060

0.980

271

1058

1033

0.976

272

3111

2960

0.952

273

1526

1477

0.968

274

1188

1165

0.980

275

317

200

0.631

276

CHONH₂

formamide

3776

3564

0.944

277

3627

3439

0.948

278

3031

2854

0.941

279

1790

1754

0.980

280

1640

1577

0.962

281

1429

1390

0.973

282

1282

1258

0.981

283

1061

1046

0.985

284

566

581

1.026

285

1041

1021

0.981

286

637

603

0.946

287

193

289

1.495

288

C₂H₂O₂

Ethanedial

A_g

3029

2843

0.939

289

A_g

1779

1745

0.981

290

A_g

1390

1338

0.962

291

A_g

1092

1065

0.975

292

A_g

559

551

0.985

293

A_u

820

801

0.976

294

A_u

135

127

0.944

295

B_g

1074

1048

0.976

296

B_u

3025

2835

0.937

297

B_u

1764

1732

0.982

298

B_u

1351

1312

0.971

299

B_u

342

339

0.990

300

CH₃SH

Methanethiol

3200

3000

0.938

301

3102

2931

0.945

302

2747

2597

0.945

303

1513

1475

0.975

304

1404

1335

0.951

305

1124

1074

0.956

306

816

803

0.984

307

723

708

0.979

308

3195

3000

0.939

309

1498

1430

0.955

310

998

976

0.978

311

CH₂CHF

Ethene, fluoro-

3326

3115

0.937

312

3272

3080

0.941

313

3223

3052

0.947

314

1720

1654

0.962

315

1432

1380

0.964

316

1344

1306

0.971

317

1167

1156

0.991

318

938

929

0.991

319

483

1.001

320

962

940

0.977

321

882

863

0.978

322

725

711

0.981

323

PF₅

Phosphorus pentafluoride

A₁'

772

816

1.058

324

A₁'

642

648

1.010

325

A₂"

953

947

0.994

326

A₂"

539

575

1.067

327

999

1024

1.025

328

500

533

1.066

329

161

174

1.083

330

476

520

1.092

331

CH₃CCH

propyne

A₁

3510

3334

0.950

332

A₁

3082

2918

0.947

333

A₁

2199

2124

0.966

334

A₁

1440

1382

0.960

335

A₁

947

931

0.983

336

3158

3008

0.952

337

1507

1452

0.964

338

1071

1053

0.984

339

606

633

1.045

340

324

328

1.012

341

CH₂CCH₂

allene

A₁

3183

3015

0.947

342

A₁

1506

1443

0.958

343

A₁

1109

1073

0.968

344

B₁

889

865

0.973

345

B₂

3181

3007

0.945

346

B₂

2050

1957

0.955

347

B₂

1453

1398

0.962

348

3266

3086

0.945

349

1032

999

0.968

350

872

841

0.964

351

368

355

0.963

352

C₃H₄

cyclopropene

A₁

3348

3158

0.943

353

A₁

3097

2909

0.939

354

A₁

1724

1653

0.959

355

A₁

1552

1483

0.956

356

A₁

1170

1110

0.949

357

A₁

939

905

0.964

358

A₂

1027

996

0.970

359

A₂

840

820

0.976

360

B₁

3167

2995

0.946

361

B₁

1127

1088

0.966

362

B₁

581

569

0.979

363

B₂

3303

3124

0.946

364

B₂

1091

1043

0.956

365

B₂

1048

1011

0.965

366

B₂

792

769

0.971

367

CH₃NH₂

methyl amine

3553

3361

0.946

368

3121

2961

0.949

369

3025

2820

0.932

370

1691

1623

0.960

371

1527

1473

0.964

372

1485

1430

0.963

373

1187

1130

0.952

374

1077

1044

0.970

375

842

780

0.927

376

3648

3427

0.939

377

3164

2985

0.943

378

1547

1485

0.960

379

1361

1335

0.981

380

982

381

317

268

0.845

382

CH₂N₄

1H-Tetrazole

3692

3447

0.934

383

3339

3102

0.929

384

1506

1441

0.957

385

1468

1384

0.943

386

1270

1259

0.991

387

1263

1159

0.918

388

1152

1084

0.941

389

1068

1015

0.950

390

1052

1002

0.953

391

1008

969

0.961

392

965

925

0.959

393

844

906

1.073

394

725

663

0.915

395

685

658

0.960

396

566

578

1.020

397

CH₃CHO

Acetaldehyde

3199

3014

0.942

398

3072

2923

0.951

399

2958

2716

0.918

400

1792

1743

0.973

401

1488

1433

0.963

402

1439

1395

0.969

403

1406

1352

0.962

404

1146

1114

0.972

405

904

867

0.959

406

510

509

0.997

407

3142

2964

0.943

408

1497

1431

0.956

409

1146

1102

0.962

410

785

764

0.974

411

145

150

1.035

412

C₂H₄O

Ethylene oxide

A₁

3153

3006

0.953

413

A₁

1567

1467

0.936

414

A₁

1312

1267

0.966

415

A₁

1167

1146

0.982

416

A₁

893

857

0.960

417

A₂

3236

3063

0.947

418

A₂

1194

1050

0.880

419

A₂

1054

1020

0.968

420

B₁

3249

3065

0.943

421

B₁

1174

1146

0.976

422

B₁

829

797

0.962

423

B₂

3146

3006

0.956

424

B₂

1532

1459

0.952

425

B₂

1171

1159

0.990

426

B₂

842

824

0.979

427

C₂H₄S

Thiirane

A₁

3177

3014

0.949

428

A₁

1532

1457

0.951

429

A₁

643

627

0.975

430

B₁

850

824

0.969

431

B₂

3175

3013

0.949

432

B₂

1103

1051

0.953

433

SF₆

Sulfur Hexafluoride

A_1g

721

774

1.073

434

E_g

624

642

1.029

435

T_1u

930

948

1.019

436

T_1u

565

616

1.088

437

T_2g

479

525

1.095

438

T_2u

318

347

1.091

439

C₂H₆

Ethane

A_1g

3077

2954

0.960

440

A_1g

1456

1388

0.953

441

A_1g

1018

995

0.977

442

A_1u

319

289

0.906

443

A_2u

3076

2896

0.942

444

A_2u

1431

1379

0.963

445

E_g

3138

2969

0.946

446

E_g

1530

1468

0.959

447

E_g

1241

1190

0.959

448

E_u

3161

2985

0.944

449

E_u

1532

1469

0.959

450

E_u

835

822

0.985

451

C₃H₅

Allyl radical

A₁

3299

3114

0.944

452

A₁

3199

3048

0.953

453

A₁

1550

1488

0.960

454

A₁

1292

1245

0.964

455

A₁

1053

1066

1.012

456

A₁

432

427

0.988

457

A₂

561

549

0.979

458

B₁

1019

968

0.950

459

B₁

808

802

0.992

460

B₁

535

518

0.968

461

B₂

3297

3105

0.942

462

B₂

3192

3016

0.945

463

B₂

1535

1463

0.953

464

B₂

1440

1389

0.965

465

B₂

1203

1182

0.982

466

Si₂H₆

disilane

A_1g

2275

2152

0.946

467

A_1g

953

909

0.954

468

A_1g

444

434

0.978

469

A_1u

141

131

0.929

470

A_2u

2264

2154

0.951

471

A_2u

877

844

0.962

472

E_g

2276

2155

0.947

473

E_g

965

929

0.963

474

E_g

652

625

0.960

475

E_u

2285

2179

0.954

476

E_u

980

940

0.958

477

E_u

385

379

0.985

478

C₃H₃NO

Isoxazole

3335

3160

0.948

479

3314

3128

0.944

480

3294

3086

0.937

481

1601

1561

0.975

482

1475

1433

0.971

483

1410

1371

0.972

484

1254

1218

0.972

485

1164

1130

0.971

486

1130

1096

0.969

487

1057

1024

0.969

488

931

920

0.987

489

914

900

0.985

490

873

857

0.982

491

892

890

0.998

492

852

866

1.016

493

777

765

0.985

494

637

631

0.991

495

596

592

0.993

496

C₃H₃NO

Oxazole

3354

3170

0.945

497

3336

3144

0.943

498

3318

3141

0.947

499

1581

1537

0.972

500

1538

1504

0.978

501

1372

1324

0.965

502

1287

1252

0.972

503

1178

1139

0.967

504

1132

1086

0.959

505

1109

1078

0.972

506

1078

1046

0.971

507

922

899

0.975

508

914

854

0.935

509

858

907

1.057

510

830

1.000

511

750

1.000

512

658

647

0.984

513

616

607

0.985

514

CH₃CHF₂

Ethane, 1,1-difluoro-

3199

3015

0.943

515

3153

2975

0.944

516

3101

2964

0.956

517

1512

1457

0.964

518

1461

1413

0.967

519

1407

1357

0.965

520

1173

1171

0.998

521

1148

1140

0.993

522

879

868

0.988

523

560

569

1.015

524

460

468

1.017

525

3191

526

1512

527

1396

1362

0.975

528

1148

1135

0.988

529

950

942

0.992

530

383

531

239

532

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

3192

3005

0.941

533

3131

2957

0.945

534

1498

1433

0.956

535

1376

1315

0.956

536

1254

1207

0.963

537

1070

1027

0.960

538

977

948

0.970

539

673

669

0.994

540

264

272

1.032

541

116

125

1.079

542

3204

3005

0.938

543

3123

2957

0.947

544

1494

1436

0.961

545

1355

1292

0.953

546

1186

1146

0.966

547

915

890

0.972

548

699

693

0.991

549

415

410

0.989

550

C₃H₆

Cyclopropane

A₁'

3187

3038

0.953

551

A₁'

1553

1479

0.952

552

A₁'

1231

1188

0.965

553

A₁"

1172

1126

0.961

554

A₂'

1104

1070

0.969

555

A₂"

3280

3103

0.946

556

A₂"

874

854

0.978

557

3178

3025

0.952

558

1501

1438

0.958

559

1081

1029

0.952

560

896

866

0.967

561

3261

3082

0.945

562

1231

1188

0.965

563

756

739

0.978

564

CH₂CHCH₃

Propene

3276

3090

0.943

565

3189

3013

0.945

566

3181

2991

0.940

567

3153

2954

0.937

568

3065

2871

0.937

569

1720

1650

0.959

570

1522

1470

0.966

571

1474

1420

0.963

572

1434

1378

0.961

573

1339

1297

0.969

574

1207

1171

0.970

575

959

963

1.004

576

938

920

0.980

577

427

428

1.002

578

3126

2954

0.945

579

1505

1443

0.959

580

1082

1045

0.966

581

1028

991

0.964

582

934

912

0.977

583

589

578

0.981

584

202

174

0.863

585

C₃H₄N₂

1H-Imidazole

3700

3517

0.951

586

3327

3143

0.945

587

3305

3123

0.945

588

3300

3110

0.942

589

1566

1448

0.924

590

1517

1404

0.926

591

1455

1328

0.913

592

1383

1265

0.914

593

1295

1188

0.917

594

1171

1098

0.937

595

1161

1062

0.915

596

1109

1013

0.913

597

1086

988

0.910

598

942

923

0.979

599

905

898

0.992

600

851

831

0.976

601

802

758

0.945

602

718

674

0.938

603

674

663

0.983

604

635

621

0.977

605

504

539

1.070

606

CH₃CH₂OH

Ethanol

3865

3653

0.945

607

3164

2984

0.943

608

3084

2939

0.953

609

3037

2900

0.955

610

1555

1490

0.958

611

1528

1464

0.958

612

1471

1412

0.960

613

1425

1371

0.963

614

1271

1256

0.988

615

1111

1091

0.982

616

1050

1028

0.979

617

911

888

0.974

618

420

417

0.991

619

3174

2991

0.943

620

3074

2910

0.946

621

1510

1446

0.957

622

1314

1275

0.970

623

1196

1161

0.971

624

830

812

0.978

625

285

251

0.881

626

238

200

0.841

627

CH₃OCH₃

Dimethyl ether

A₁

3181

2996

0.942

628

A₁

3027

2817

0.931

629

A₁

1541

1464

0.950

630

A₁

1511

1452

0.961

631

A₁

1281

1244

0.971

632

A₁

948

928

0.979

633

A₁

415

418

1.008

634

A₂

3080

2952

0.958

635

A₂

1510

1464

0.970

636

A₂

1176

1150

0.978

637

A₂

211

203

0.960

638

B₁

3075

2925

0.951

639

B₁

1520

1464

0.963

640

B₁

1206

1179

0.977

641

B₁

251

242

0.963

642

B₂

3180

2996

0.942

643

B₂

3016

2817

0.934

644

B₂

1526

1464

0.960

645

B₂

1483

1452

0.979

646

B₂

1214

1227

1.011

647

B₂

1132

1102

0.973

648

C₄H₄O

Furan

A₁

3337

3161

0.947

649

A₁

3305

3140

0.950

650

A₁

1525

1491

0.978

651

A₁

1434

1384

0.965

652

A₁

1172

1140

0.972

653

A₁

1099

1066

0.970

654

A₁

1024

995

0.971

655

A₁

883

871

0.987

656

A₂

850

838

0.986

657

A₂

719

728

1.012

658

A₂

598

603

1.009

659

B₁

833

863

1.036

660

B₁

755

745

0.987

661

B₁

615

613

0.997

662

B₂

3332

3154

0.947

663

B₂

3294

3129

0.950

664

B₂

1602

1556

0.971

665

B₂

1302

1267

0.973

666

B₂

1221

1180

0.966

667

B₂

1073

1040

0.970

668

B₂

890

873

0.981

669

CH₃CH₂SH

ethanethiol

3160

2966

0.939

670

3175

2980

0.938

671

3155

2967

0.940

672

3105

2872

0.925

673

3082

2872

0.932

674

3145

2930

0.932

675

3107

2902

0.934

676

2741

2580

0.941

677

1531

1453

0.949

678

3074

2875

0.935

679

2740

2591

0.946

680

1518

1453

0.957

681

1444

1385

0.959

682

1525

1462

0.959

683

1519

1452

0.956

684

1337

1309

0.979

685

1132

1097

0.969

686

1505

1437

0.955

687

1442

1377

0.955

688

1012

978

0.966

689

879

870

0.990

690

1341

1269

0.946

691

1301

1246

0.958

692

684

660

0.965

693

308

332

1.079

694

1147

1093

0.953

695

1087

1051

0.967

696

3174

2966

0.935

697

3152

2930

0.930

698

1004

970

0.966

699

891

867

0.973

700

1520

1453

0.956

701

1288

1269

0.985

702

755

735

0.973

703

671

658

0.981

704

1068

1049

0.982

705

805

745

0.926

706

334

319

0.955

707

271

708

240

709

CH₃SCH₃

Dimethyl sulfide

A₁

3185

2997

0.941

710

A₁

3077

2925

0.951

711

A₁

1514

1447

0.956

712

A₁

1408

1337

0.949

713

A₁

1076

1030

0.958

714

A₁

707

695

0.984

715

A₁

268

280

1.046

716

A₂

3167

2970

0.938

717

A₂

1486

1427

0.960

718

A₂

973

946

0.972

719

A₂

179

175

0.979

720

B₁

3159

2970

0.940

721

B₁

1494

1439

0.963

722

B₁

1011

973

0.962

723

B₁

185

183

0.992

724

B₂

3187

2999

0.941

725

B₂

3080

2919

0.948

726

B₂

1506

1442

0.958

727

B₂

1383

1315

0.951

728

B₂

935

903

0.966

729

B₂

761

742

0.976

730

CHCCH₂CH₃

1-Butyne

3509

3332

0.950

731

3165

2988

0.944

732

3084

733

3077

734

2190

2116

0.966

735

1531

1470

0.960

736

1506

1446

0.960

737

1439

1385

0.962

738

1371

1322

0.965

739

1106

1070

0.967

740

1037

1008

0.972

741

856

840

0.982

742

617

634

1.027

743

515

509

0.988

744

200

197

0.982

745

3173

2988

0.942

746

3115

2939

0.944

747

1523

1462

0.960

748

1303

1261

0.968

749

1124

1090

0.970

750

799

782

0.979

751

608

630

1.036

752

358

344

0.960

753

224

213

0.950

754

C₄H₆

Bicyclo[1.1.0]butane

A₁

3297

3131

0.950

755

A₁

3213

3044

0.947

756

A₁

3105

2935

0.945

757

A₁

1557

1501

0.964

758

A₁

1311

1266

0.966

759

A₁

1122

1081

0.963

760

A₁

869

839

0.965

761

A₁

688

657

0.955

762

A₁

422

423

1.001

763

A₂

1202

1172

0.975

764

A₂

1103

1063

0.964

765

A₂

937

909

0.970

766

A₂

867

838

0.967

767

B₁

3284

3120

0.950

768

B₁

1183

1110

0.938

769

B₁

1157

1092

0.944

770

B₁

1021

980

0.960

771

B₁

758

737

0.972

772

B₂

3216

3044

0.947

773

B₂

3110

2969

0.955

774

B₂

1521

1485

0.976

775

B₂

1337

1261

0.943

776

B₂

1125

1081

0.961

777

B₂

967

935

0.967

778

C₄H₅N

Pyrrole

A₁

3716

3531

0.950

779

A₁

3316

3149

0.950

780

A₁

3295

3128

0.949

781

A₁

1517

1472

0.970

782

A₁

1443

1401

0.971

783

A₁

1178

1148

0.975

784

A₁

1109

1075

0.969

785

A₁

1048

1017

0.970

786

A₁

899

882

0.980

787

A₂

851

864

1.015

788

A₂

676

692

1.024

789

A₂

612

614

1.002

790

B₁

817

827

1.013

791

B₁

725

722

0.996

792

B₁

632

621

0.982

793

B₁

463

475

1.025

794

B₂

3311

3143

0.949

795

B₂

3284

3119

0.950

796

B₂

1587

1519

0.957

797

B₂

1476

1424

0.965

798

B₂

1327

1288

0.971

799

B₂

1176

1134

0.965

800

B₂

1079

1049

0.972

801

B₂

878

866

0.986

802

C₃H₆O

2-Propen-1-ol

3858

3675

0.953

803

3280

3102

0.946

804

3208

3022

0.942

805

3187

2995

0.940

806

3077

2934

0.953

807

3030

2866

0.946

808

1724

1654

0.959

809

1538

1453

0.945

810

1490

1414

0.949

811

1433

1384

0.966

812

1327

1320

0.995

813

1287

1293

1.004

814

1235

1191

0.964

815

1174

1132

0.964

816

1059

1110

1.048

817

1030

1038

1.008

818

976

995

1.020

819

953

919

0.964

820

931

885

0.951

821

659

606

0.920

822

338

377

1.116

823

254

277

1.092

824

114

188

1.653

825

CH₃CH₂CHO

Propanal

3172

2981

0.940

826

3093

2904

0.939

827

3055

2895

0.948

828

2951

2809

0.952

829

1786

1743

0.976

830

1527

1460

0.956

831

1479

1416

0.957

832

1447

1390

0.961

833

1427

1376

0.964

834

1389

1335

0.961

835

1128

1093

0.969

836

1017

993

0.976

837

867

848

0.978

838

673

668

0.992

839

256

271

1.058

840

3176

2992

0.942

841

3087

2942

0.953

842

1521

1451

0.954

843

1294

1250

0.966

844

1160

1118

0.964

845

912

892

0.979

846

681

660

0.969

847

231

220

0.954

848

132

135

1.020

849

C₃H₆O

Oxetane

A₁

3125

2959

0.947

850

A₁

3081

2930

0.951

851

A₁

1572

1473

0.937

852

A₁

1520

1461

0.961

853

A₁

1393

1342

0.963

854

A₁

1053

1134

1.077

855

A₁

930

1018

1.095

856

A₁

811

908

1.119

857

A₂

3127

3000

0.959

858

A₂

1249

1283

1.027

859

A₂

1169

1185

1.014

860

A₂

850

986

1.160

861

B₁

3185

3007

0.944

862

B₁

3125

2940

0.941

863

B₁

1209

1225

1.013

864

B₁

1156

1142

0.988

865

B₁

780

836

1.072

866

B₁

58i

-1.558

867

B₂

3074

2966

0.965

868

B₂

1543

1508

0.977

869

B₂

1328

1458

1.098

870

B₂

1282

1363

1.063

871

B₂

1039

1228

1.182

872

B₂

959

936

0.976

873

C₃H₈

Propane

A₁

3147

2977

0.946

874

A₁

3068

2962

0.965

875

A₁

3067

2887

0.941

876

A₁

1539

1476

0.959

877

A₁

1519

1462

0.963

878

A₁

1448

1392

0.961

879

A₁

1196

1158

0.968

880

A₁

888

869

0.978

881

A₁

371

369

0.994

882

A₂

3136

2967

0.946

883

A₂

1517

1451

0.956

884

A₂

1332

1278

0.959

885

A₂

922

940

1.020

886

A₂

225

216

0.959

887

B₁

3146

2973

0.945

888

B₁

3100

2968

0.958

889

B₁

1534

1472

0.959

890

B₁

1234

1192

0.966

891

B₁

761

748

0.982

892

B₁

279

268

0.961

893

B₂

3145

2968

0.944

894

B₂

3065

2887

0.942

895

B₂

1524

1464

0.961

896

B₂

1433

1378

0.961

897

B₂

1388

1338

0.964

898

B₂

1079

1054

0.977

899

B₂

944

922

0.977

900

C₂H₆O₂S

Dimethyl sulfone

A₁

3217

3018

0.938

901

A₁

3105

2936

0.946

902

A₁

1487

1451

0.976

903

A₁

1386

1337

0.965

904

A₁

1128

1121

0.994

905

A₁

1025

1013

0.988

906

A₁

676

703

1.040

907

A₁

466

496

1.063

908

A₁

267

294

1.101

909

A₂

3217

3024

0.940

910

A₂

1476

1405

0.952

911

A₂

960

937

0.976

912

A₂

289

326

1.130

913

A₂

194

914

B₁

3221

3025

0.939

915

B₁

1492

1428

0.957

916

B₁

1298

1269

0.978

917

B₁

1014

986

0.973

918

B₁

353

396

1.121

919

B₁

223

262

1.173

920

B₂

3216

3017

0.938

921

B₂

3102

2936

0.946

922

B₂

1478

1438

0.973

923

B₂

1367

1322

0.967

924

B₂

968

958

0.990

925

B₂

753

771

1.024

926

B₂

442

465

1.053

927

CH₃CHClCH₃

Propane, 2-chloro-

3181

3005

0.945

100

928

3161

2955

0.935

100

929

3132

2927

0.934

100

930

3080

2878

0.934

100

931

1532

1472

0.961

100

932

1520

1454

0.957

100

933

1449

1390

0.959

100

934

1317

1270

0.964

100

935

1206

1163

0.964

100

936

1102

1065

0.967

100

937

909

888

0.977

100

938

632

633

1.002

100

939

428

418

0.976

100

940

342

336

0.981

100

941

276

253

0.916

100

942

3177

2997

0.943

100

943

3154

2985

0.946

100

944

3076

2947

0.958

100

945

1513

1472

0.973

100

946

1507

1454

0.965

100

947

1434

1377

0.960

100

948

1378

1334

0.968

100

949

1166

1123

0.963

100

950

968

972

1.004

100

951

956

936

0.979

100

952

327

317

0.971

100

953

246

276

1.122

100

954

C₆H₆

Benzene

A_1g

3243

3062

0.944

101

955

A_1g

1016

992

0.976

101

956

A_2g

1390

1326

0.954

101

957

A_2u

688

673

0.978

101

958

B_1u

3208

3068

0.956

101

959

B_1u

1020

1010

0.990

101

960

B_2g

964

995

1.032

101

961

B_2g

631

703

1.113

101

962

B_2u

1381

1310

0.949

101

963

B_2u

1187

1150

0.969

101

964

E_1g

860

849

0.987

101

965

E_1u

3234

3063

0.947

101

966

E_1u

1526

1486

0.974

101

967

E_1u

1068

1038

0.972

101

968

E_2g

3218

3047

0.947

101

969

E_2g

1653

1596

0.966

101

970

E_2g

1209

1178

0.974

101

971

E_2g

620

606

0.977

101

972

E_2u

963

975

1.012

101

973

E_2u

403

410

1.016

101

974

C₄H₈

cyclobutane

A₁

3134

2951

0.942

102

975

A₁

3098

2862

0.924

102

976

A₁

1551

1468

0.947

102

977

A₁

1195

1153

0.965

102

978

A₁

1031

1004

0.973

102

979

A₁

221

199

0.902

102

980

A₂

1272

1260

0.991

102

981

A₂

969

941

0.971

102

982

B₁

1276

1231

0.965

102

983

B₁

1180

1142

0.968

102

984

B₁

956

928

0.970

102

985

B₂

3164

2973

0.940

102

986

B₂

3089

2934

0.950

102

987

B₂

1515

1440

0.950

102

988

B₂

910

883

0.970

102

989

B₂

638

625

0.980

102

990

3147

2959

0.940

102

991

3091

2862

0.926

102

992

1510

1441

0.955

102

993

1309

1252

0.956

102

994

1262

1217

0.965

102

995

929

893

0.962

102

996

767

746

0.971

102

997

CH₃CH₂CH₂CN

Butanenitrile

3159

2977

0.942

103

998

3094

2895

0.936

103

999

3083

2888

0.937

103

1000

3073

2883

0.938

103

1001

2293

2263

0.987

103

1002

1534

1472

0.959

103

1003

1522

1457

0.958

103

1004

1499

1438

0.959

103

1005

1445

1393

0.964

103

1006

1410

1346

0.955

103

1007

1322

1334

1.009

103

1008

1130

1100

0.973

103

1009

1065

1053

0.989

103

1010

965

920

0.954

103

1011

890

842

0.946

103

1012

523

551

1.054

103

1013

349

358

1.025

103

1014

164

103

1015

3156

2986

0.946

103

1016

3138

2964

0.945

103

1017

3122

2950

0.945

103

1018

1528

1469

0.961

103

1019

1344

1267

0.943

103

1020

1277

1234

0.966

103

1021

1145

1083

0.946

103

1022

888

871

0.981

103

1023

755

764

1.012

103

1024

374

370

0.988

103

1025

249

103

1026

103

1027

C₃H₆O₃

1,3,5-Trioxane

A₁

3214

3020

0.940

104

1028

A₁

3010

2855

0.949

104

1029

A₁

1547

1477

0.955

104

1030

A₁

1250

1168

0.934

104

1031

A₁

985

970

0.984

104

1032

A₁

756

749

0.991

104

1033

A₁

466

476

1.021

104

1034

A₂

1414

104

1035

A₂

1261

1255

0.995

104

1036

A₂

971

104

1037

3211

3020

0.940

104

1038

2995

2855

0.953

104

1039

1529

1477

0.966

104

1040

1455

1412

0.971

104

1041

1341

1309

0.976

104

1042

1202

1168

0.972

104

1043

1088

1068

0.981

104

1044

953

935

0.981

104

1045

526

524

0.997

104

1046

296

307

1.036

104

1047

CH₃CH(CH₃)CH₃

Isobutane

A₁

3140

2965

0.944

105

1048

A₁

3065

2904

0.948

105

1049

A₁

3050

2880

0.944

105

1050

A₁

1540

1477

0.959

105

1051

A₁

1453

1394

0.959

105

1052

A₁

1230

1177

0.957

105

1053

A₁

811

797

0.983

105

1054

A₁

439

426

0.971

105

1055

A₂

3140

105

1056

A₂

1508

105

1057

A₂

968

105

1058

A₂

212

198

0.934

105

1059

3144

2962

0.942

105

1060

3132

2951

0.942

105

1061

3058

2887

0.944

105

1062

1533

1468

0.958

105

1063

1514

1459

0.963

105

1064

1426

1371

0.961

105

1065

1378

1330

0.965

105

1066

1210

1166

0.963

105

1067

990

961

0.971

105

1068

937

918

0.980

105

1069

366

367

1.002

105

1070

262

280

1.067

105

1071

CH₃CH₂CH₂CH₃

Butane

A_g

430

1442

3.357

106

1072

A_g

854

1151

1.347

106

1073

A_u

1307

1257

0.961

106

1074

B_g

1526

1300

0.852

106

1075

B_u

3060

2870

0.938

106

1076

B_u

3067

2853

0.930

106

1077

B_u

3147

271

0.086

106

1078

C₆H₅CHO

benzaldehyde

3246

3099

0.955

107

1079

3240

3081

0.951

107

1080

3231

3081

0.954

107

1081

3219

3043

0.945

107

1082

3207

3034

0.946

107

1083

2959

2806

0.948

107

1084

1754

1728

0.985

107

1085

1658

1614

0.973

107

1086

1641

1603

0.977

107

1087

1537

1492

0.970

107

1088

1499

1460

0.974

107

1089

1435

1387

0.967

107

1090

1391

1314

0.944

107

1091

1350

1276

0.945

107

1092

1239

1202

0.970

107

1093

1202

1168

0.972

107

1094

1196

1158

0.968

107

1095

1110

1074

0.967

107

1096

1050

1026

0.977

107

1097

1018

996

0.978

107

1098

842

825

0.980

107

1099

660

649

0.983

107

1100

629

617

0.981

107

1101

443

437

0.987

107

1102

219

224

1.024

107

1103

1019

1003

0.984

107

1104

979

996

1.017

107

1105

972

978

1.006

107

1106

927

918

0.990

107

1107

862

852

0.988

107

1108

746

740

0.992

107

1109

633

688

1.088

107

1110

443

450

1.017

107

1111

407

400

0.984

107

1112

228

217

0.953

107

1113

112

111

0.990

107

1114

C₈H₈

cubane

A_1g

3172

2995

0.944

108

1115

A_1g

1025

1002

0.978

108

1116

A_2u

3136

2978

0.950

108

1117

A_2u

1035

839

0.811

108

1118

E_g

1132

1083

0.957

108

1119

E_g

927

912

0.984

108

1120

E_u

1180

1151

0.975

108

1121

E_u

615

617

1.003

108

1122

T_1g

1175

1130

0.962

108

1123

T_1u

3154

2978

0.944

108

1124

T_1u

1285

1230

0.957

108

1125

T_1u

874

853

0.976

108

1126

T_2g

3146

2970

0.944

108

1127

T_2g

1237

1182

0.956

108

1128

T_2g

841

821

0.976

108

1129

T_2g

678

665

0.981

108

1130

T_2u

1086

1036

0.954

108

1131

T_2u

848

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.

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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