CCCBDB Vibrational frequency scaling factor page 2

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Vibrational frequency scaling factors

MP2/6-31+G**

Scale factor	How many	Source
Molecules	Vibrations
0.941 ± 0.031	270	2689	cccbdb

Scale factor

How many

Source

Molecules

Vibrations

0.941 ± 0.031

270

2689

cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency	Count
H₂	Hydrogen diatomic	1	Σ_g	4609	4161	0.903	1	1
LiH	Lithium Hydride	1	Σ	1416	1360	0.960	2	2
Li₂	Lithium diatomic	1	Σ_g	339	346	1.022	3	3
NaH	sodium hydride	1	Σ	1191	1133	0.951	4	4
Na₂	Sodium diatomic	1	Σ_g	158	158	0.995	5	5
BeH	beryllium monohydride	1	Σ	2152	1987	0.923	6	6
MgH	magnesium monohydride	1	Σ	1545	1432	0.927	7	7
BH	Boron monohydride	1	Σ	2488	2269	0.912	8	8
AlH	aluminum monohydride	1	Σ	1755	1625	0.926	9	9
CH	Methylidyne	1	Σ	2986	2733	0.915	10	10
		1	Σ	3293			10	11
C₂	Carbon diatomic	1	Σ_g	1893	1827	0.965	11	12
SiH	Silylidyne	1	Σ	2140	1971	0.921	12	13
Si₂	Silicon diatomic	1	Σ_g	553	507	0.917	13	14
NH	Imidogen	1	Σ	3420	3126	0.914	14	15
CN	Cyano radical	1	Σ	2857	2042	0.715	15	16
N₂	Nitrogen diatomic	1	Σ_g	2173	2330	1.072	16	17
		1	Σ_g	1732	1733	1.001	16	18
SiN	Silicon nitride	1	Σ	1478	1138	0.770	17	19
PH	phosphorus monohydride	1	Σ	2474	2276	0.920	18	20
		1	Σ	2497	2319	0.929	18	21
CP	Carbon monophosphide	1	Σ	1210	1226	1.013	19	22
PN	Phosphorus mononitride	1	Σ	1158	1323	1.142	20	23
P₂	Phosphorus diatomic	1	Σ_g	714	775	1.086	21	24
OH	Hydroxyl radical	1	Σ	3823	3570	0.934	22	25
LiO	lithium oxide	1	Σ	822	799	0.972	23	26
BeO	beryllium oxide	1	Σ	1379	1435	1.040	24	27
BO	boron monoxide	1	Σ	1903	1862	0.978	25	28
CO	Carbon monoxide	1	Σ	2107	2143	1.017	26	29
		1	Σ	2511			26	30
NaO	sodium monoxide	1	Σ	494			27	31
MgO	magnesium oxide	1	Σ	997	775	0.778	28	32
SiO	Silicon monoxide	1	Σ	1159	1230	1.061	29	33
HS	Mercapto radical	1	Σ	2812	2599	0.924	30	34
BeS	beryllium sulfide	1	Σ	1020	986	0.967	31	35
BS	boron sulfide	1	Σ	1223	1167	0.954	32	36
CS	carbon monosulfide	1	Σ	1316	1272	0.967	33	37
SO	Sulfur monoxide	1	Σ	1097	1138	1.038	34	38
		1	Σ	960	1054	1.098	34	39
MgS	magnesium sulfide	1	Σ	556	523	0.941	35	40
AlS	Aluminum sulfide	1	Σ	703	610	0.868	36	41
SiS	silicon monosulfide	1	Σ	753	744	0.989	37	42
S₂	Sulfur diatomic	1	Σ_g	695	720	1.036	38	43
HF	Hydrogen fluoride	1	Σ	4119	3961	0.962	39	44
LiF	lithium fluoride	1	Σ	864	896	1.036	40	45
BeF	Beryllium monofluoride	1	Σ	1207			41	46
CF	Fluoromethylidyne	1	Σ	1278	1286	1.007	42	47
NF	nitrogen fluoride	1	Σ	1135	1123	0.989	43	48
F₂	Fluorine diatomic	1	Σ_g	963	894	0.928	44	49
NaF	sodium fluoride	1	Σ	511	529	1.035	45	50
MgF	Magnesium monofluoride	1	Σ	682			46	51
AlF	Aluminum monofluoride	1	Σ	764	793	1.038	47	52
SiF	silicon monofluoride	1	Σ	816	848	1.038	48	53
PF	phosphorus monofluoride	1	Σ	811	838	1.033	49	54
SF	Monosulfur monofluoride	1	Σ	817	829	1.015	50	55
HCl	Hydrogen chloride	1	Σ	3115	2886	0.926	51	56
LiCl	lithium chloride	1	Σ	629	634	1.009	52	57
BeCl	beryllium monochloride	1	Σ	881	847	0.961	53	58
BCl	boron monochloride	1	Σ	888	829	0.934	54	59
CCl	carbon monochloride	1	Σ	906	866	0.956	55	60
ClO	Monochlorine monoxide	1	Σ	845	843	0.997	56	61
ClF	Chlorine monofluoride	1	Σ	779	773	0.993	57	62
NaCl	Sodium Chloride	1	Σ	363	361	0.996	58	63
MgCl	magnesium monochloride	1	Σ	465			59	64
AlCl	Aluminum monochloride	1	Σ	491	478	0.973	60	65
SiCl	Clorosilylidyne	1	Σ	539	531	0.986	61	66
PCl	phosphorus chloride	1	Σ	546	547	1.002	62	67
SCl	sulfur monochloride	1	Σ	570	577	1.013	63	68
Cl₂	Chlorine diatomic	1	Σ_g	542	554	1.023	64	69
BeH₂	beryllium dihydride	2	Σ_u	2318	2159	0.932	65	70
		3	Π_u	731	698	0.955	65	71
MgH₂	magnesium dihydride	2	Σ_u	1658	1572	0.948	66	72
		3	Π_u	456	440	0.964	66	73
NH₂	Amino radical	1	A₁	3481	3219	0.925	67	74
		2	A₁	1553	1497	0.964	67	75
		3	B₂	3603	3301	0.916	67	76
HCN	Hydrogen cyanide	1	Σ	3514	3312	0.942	68	77
		2	Σ	2030	2089	1.029	68	78
		3	Π	695	712	1.025	68	79
HCP	Phosphaethyne	1	Σ	3416	3217	0.942	69	80
		2	Σ	1247	1278	1.025	69	81
		3	Π	672	674	1.004	69	82
H₂O	Water	1	A₁	3866	3657	0.946	70	83
		2	A₁	1623	1595	0.983	70	84
		3	B₂	4013	3756	0.936	70	85
HBO	Boron hydride oxide	1	Σ	2976	2850	0.958	71	86
		2	Σ	1803	1826	1.012	71	87
		3	Π	770	756	0.983	71	88
HCO	Formyl radical	1	A'	2829	2434	0.860	72	89
		2	A'	1974	1868	0.946	72	90
		3	A'	1126	1081	0.960	72	91
HNO	Nitrosyl hydride	1	A'	3098	2684	0.866	73	92
		2	A'	1577	1565	0.993	73	93
		3	A'	1476	1501	1.017	73	94
HO₂	Hydroperoxy radical	1	A'	3700	3436	0.929	74	95
		2	A'	1446	1392	0.962	74	96
		3	A'	1219	1098	0.900	74	97
CO₂	Carbon dioxide	1	Σ_g	1319	1333	1.011	75	98
		2	Σ_u	2413	2349	0.973	75	99
		3	Π_u	636	667	1.049	75	100
N₂O	Nitrous oxide	1	Σ	2218	2224	1.003	76	101
		2	Σ	1280	1285	1.004	76	102
		3	Π	551	589	1.070	76	103
NaOH	sodium hydroxide	1	Σ	4003	3637	0.909	77	104
		2	Σ	545	540	0.992	77	105
		3	Π	317	300	0.945	77	106
SiO₂	silicon dioxide	2	Σ_u	1412	1416	1.003	78	107
		3	Π_u	215	273	1.268	78	108
H₂S	Hydrogen sulfide	1	A₁	2834	2615	0.923	79	109
		2	A₁	1266	1183	0.934	79	110
		3	B₂	2860	2626	0.918	79	111
HBS	hydrogen boron sulfide	1	Σ	2916	2736	0.938	80	112
		2	Σ	1217	1172	0.964	80	113
OCS	Carbonyl sulfide	1	Σ	2082	2062	0.991	81	114
		2	Σ	899	859	0.956	81	115
		3	Π	483	520	1.077	81	116
SO₂	Sulfur dioxide	1	A₁	1060	1151	1.086	82	117
		2	A₁	479	518	1.081	82	118
		3	B₂	1272	1362	1.071	82	119
CS₂	Carbon disulfide	1	Σ_g	683	658	0.963	83	120
		2	Σ_u	1630	1535	0.942	83	121
		3	Π_u	381	397	1.041	83	122
SSO	Disulfur monoxide	1	A'	1121	1166	1.041	84	123
		2	A'	671	679	1.012	84	124
		3	A'	370	380	1.028	84	125
HOF	Hypofluorous acid	1	A'	3793	3578	0.943	85	126
		2	A'	1384	1362	0.985	85	127
		3	A'	953	893	0.937	85	128
FNO	Nitrosyl fluoride	1	A'	1899	1844	0.971	86	129
		2	A'	716	766	1.069	86	130
		3	A'	462	520	1.126	86	131
HOCl	hypochlorous acid	1	A'	3805	3609	0.948	87	132
		2	A'	1257	1239	0.985	87	133
		3	A'	749	724	0.967	87	134
ClCN	chlorocyanogen	1	Σ	2141	2216	1.035	88	135
		2	Σ	753	744	0.988	88	136
		3	Π	326	378	1.158	88	137
ClNO	Nitrosyl chloride	1	A'	1839	1800	0.978	89	138
		2	A'	580	596	1.026	89	139
		3	A'	310	332	1.072	89	140
OClO	Chlorine dioxide	1	A₁	969	946	0.976	90	141
		2	A₁	419	448	1.068	90	142
		3	B₂	1071	1110	1.036	90	143
AlH₃	aluminum trihydride	1	A₁'	2009	1900	0.946	91	144
		2	A₂"	741	698	0.941	91	145
		3	E'	2016	1883	0.934	91	146
		4	E'	829	783	0.945	91	147
C₂H₂	Acetylene	1	Σ_g	3575	3374	0.944	92	148
		2	Σ_g	1985	1974	0.994	92	149
		3	Σ_u	3489	3289	0.943	92	150
		4	Π_g	459	612	1.333	92	151
		5	Π_u	742	730	0.983	92	152
SiH₃	Silyl radical	1	A₁	2319	2136	0.921	93	153
		2	A₁	824	728	0.884	93	154
		3	E	2354	2185	0.928	93	155
		4	E	986	922	0.935	93	156
NH₃	Ammonia	1	A₁	3564	3337	0.936	94	157
		2	A₁	1048	950	0.906	94	158
		3	E	3734	3444	0.922	94	159
		4	E	1705	1627	0.954	94	160
C₂N₂	Cyanogen	1	Σ_g	2244	2330	1.038	95	161
		2	Σ_g	863	846	0.980	95	162
		3	Σ_u	2053	2158	1.051	95	163
		4	Π_g	459	503	1.095	95	164
		5	Π_u	226	234	1.038	95	165
PH₃	Phosphine	1	A₁	2527	2323	0.919	96	166
		2	A₁	1074	992	0.924	96	167
		3	E	2543	2328	0.915	96	168
		4	E	1181	1118	0.947	96	169
P₄	Phosphorus tetramer	1	A₁	626	601	0.960	97	170
		2	E	362	361	0.996	97	171
		3	T₂	471	467	0.991	97	172
H₂CO	Formaldehyde	1	A₁	3040	2782	0.915	98	173
		2	A₁	1760	1746	0.992	98	174
		3	A₁	1570	1500	0.956	98	175
		4	B₁	1211	1167	0.964	98	176
		5	B₂	3123	2843	0.910	98	177
		6	B₂	1282	1249	0.974	98	178
H₂O₂	Hydrogen peroxide	1	A	3823	3599	0.941	99	179
		2	A	1438	1402	0.975	99	180
		3	A	905	877	0.969	99	181
		4	A	373	371	0.995	99	182
		5	B	3825	3608	0.943	99	183
		6	B	1293	1266	0.979	99	184
B₂O₂	Diboron dioxide	1	Σ_g	2049	2060	1.006	100	185
		2	Σ_g	619	585	0.945	100	186
		3	Σ_u	1871	1898	1.014	100	187
		4	Π_g	498	410	0.824	100	188
		5	Π_u	215	213	0.991	100	189
H₂S₂	Disulfane	1	A	2797	2556	0.914	101	190
		2	A	947	882	0.931	101	191
		3	A	535	515	0.961	101	192
		4	A	444	417	0.941	101	193
		5	B	2799	2559	0.914	101	194
		6	B	940	878	0.934	101	195
SO₃	Sulfur trioxide	1	A₁'	1006	1065	1.058	102	196
		2	A₂"	451	498	1.104	102	197
		3	E'	1366	1391	1.018	102	198
		4	E'	489	530	1.084	102	199
CF₂O	Carbonic difluoride	1	A₁	1957	1928	0.985	103	200
		2	A₁	950	965	1.016	103	201
		3	A₁	565	584	1.033	103	202
		4	B₁	759	774	1.020	103	203
		5	B₂	1228	1249	1.017	103	204
		6	B₂	602	626	1.040	103	205
CF₃	Trifluoromethyl radical	1	A₁	1095	1089	0.994	104	206
		2	A₁	693	701	1.011	104	207
		3	E	1260	1260	1.000	104	208
		4	E	497	509	1.023	104	209
NF₃	Nitrogen trifluoride	1	A₁	1037	1032	0.995	105	210
		2	A₁	644	647	1.004	105	211
		3	E	908	907	0.998	105	212
		4	E	483	492	1.018	105	213
AlF₃	Aluminum trifluoride	1	A₁'	681	690	1.014	106	214
		2	A₂"	298	297	0.997	106	215
		3	E'	946	935	0.988	106	216
		4	E'	243	263	1.082	106	217
ClF₃	Chlorine trifluoride	1	A₁	756	752	0.995	107	218
		2	A₁	512	529	1.033	107	219
		3	A₁	298	328	1.099	107	220
		4	B₁	310	328	1.056	107	221
		5	B₂	728	702	0.964	107	222
		6	B₂	404	442	1.095	107	223
BCl₃	Borane, trichloro-	1	A₁'	495	471	0.952	108	224
		2	A₂"	475	460	0.968	108	225
		3	E'	1000	956	0.956	108	226
		4	E'	271	243	0.897	108	227
PCl₃	Phosphorus trichloride	1	A₁	522	504	0.966	109	228
		2	A₁	268	252	0.940	109	229
		3	E	518	482	0.931	109	230
		4	E	186	198	1.066	109	231
CH₄	Methane	1	A₁	3120	2917	0.935	110	232
		2	E	1600	1534	0.959	110	233
		3	T₂	3265	3019	0.925	110	234
		4	T₂	1395	1306	0.936	110	235
SiH₄	Silane	1	A₁	2343	2187	0.933	111	236
		2	E	1019	975	0.957	111	237
		3	T₂	2352	2191	0.932	111	238
		4	T₂	975	914	0.937	111	239
CH₂CO	Ketene	1	A₁	3284	3070	0.935	112	240
		2	A₁	2204	2152	0.976	112	241
		3	A₁	1446	1388	0.960	112	242
		4	A₁	1162	1118	0.962	112	243
		5	B₁	564	588	1.042	112	244
		6	B₁	469	528	1.126	112	245
		7	B₂	3398	3166	0.932	112	246
		8	B₂	1010	977	0.967	112	247
		9	B₂	432	433	1.003	112	248
HCOOH	Formic acid	1	A'	3787	3570	0.943	113	249
		2	A'	3191	2943	0.922	113	250
		3	A'	1801	1770	0.983	113	251
		4	A'	1430	1387	0.970	113	252
		5	A'	1302	1229	0.944	113	253
		6	A'	1136	1105	0.973	113	254
		7	A'	620	625	1.008	113	255
		8	A"	1060	1033	0.974	113	256
		9	A"	682	638	0.936	113	257
HNO₃	Nitric acid	1	A'	3752	3550	0.946	114	258
		2	A'	1871	1708	0.913	114	259
		3	A'	1347	1331	0.988	114	260
		4	A'	1325	1325	1.000	114	261
		5	A'	885	879	0.994	114	262
		6	A'	651	647	0.994	114	263
		7	A'	575	579	1.007	114	264
		8	A"	743	762	1.026	114	265
		9	A"	454	456	1.004	114	266
C₃O₂	Carbon suboxide	1	Σ_g	2224	2196	0.988	115	267
		2	Σ_g	773	786	1.017	115	268
		3	Σ_u	2457	2258	0.919	115	269
		4	Σ_u	1599	1573	0.984	115	270
		5	Π_g	567	573	1.010	115	271
		6	Π_u	583	550	0.944	115	272
		7	Π_u	135	61	0.451	115	273
CH₃F	Methyl fluoride	1	A₁	3144	2930	0.932	116	274
		2	A₁	1525	1464	0.960	116	275
		3	A₁	1059	1049	0.991	116	276
		4	E	3260	3006	0.922	116	277
		5	E	1551	1467	0.946	116	278
		6	E	1214	1182	0.974	116	279
CH₂F₂	Methane, difluoro-	1	A₁	3184	2948	0.926	117	280
		2	A₁	1584	1508	0.952	117	281
		3	A₁	1116	1111	0.996	117	282
		4	A₁	514	529	1.027	117	283
		5	A₂	1295	1262	0.975	117	284
		6	B₁	3281	3014	0.918	117	285
		7	B₁	1197	1178	0.984	117	286
		8	B₂	1487	1435	0.965	117	287
		9	B₂	1101	1090	0.990	117	288
CHF₃	Methane, trifluoro-	1	A₁	3270	3036	0.928	118	289
		2	A₁	1141	1117	0.979	118	290
		3	A₁	687	700	1.019	118	291
		4	E	1420	1372	0.966	118	292
		5	E	1169	1152	0.985	118	293
		6	E	496	507	1.022	118	294
CF₄	Carbon tetrafluoride	1	A₁	898	909	1.012	119	295
		2	E	425	435	1.024	119	296
		3	T₂	1284	1283	0.999	119	297
		4	T₂	617	631	1.023	119	298
SiH₃F	monofluorosilane	1	A₁	2369	2206	0.931	120	299
		2	A₁	1038	990	0.953	120	300
		3	A₁	851	872	1.025	120	301
		4	E	2378	2196	0.923	120	302
		5	E	1016	956	0.941	120	303
		6	E	737	728	0.987	120	304
SiF₄	Silicon tetrafluoride	1	A₁	771	800	1.038	121	305
		2	E	252	268	1.062	121	306
		3	T₂	1007	1032	1.025	121	307
		4	T₂	376	389	1.034	121	308
CH₃Cl	Methyl chloride	1	A₁	3161	2966	0.938	122	309
		2	A₁	1458	1355	0.929	122	310
		3	A₁	780	732	0.938	122	311
		4	E	3278	3042	0.928	122	312
		5	E	1525	1455	0.954	122	313
		6	E	1074	1015	0.945	122	314
SiH₃Cl	chlorosilane	1	A₁	2362	2201	0.932	123	315
		2	A₁	1011	949	0.939	123	316
		3	A₁	564	551	0.977	123	317
		4	E	2375	2195	0.924	123	318
		5	E	1001	954	0.953	123	319
		6	E	689	664	0.964	123	320
CH₂Cl₂	Methylene chloride	1	A₁	3204	2999	0.936	124	321
		2	A₁	1511	1467	0.971	124	322
		3	A₁	749	717	0.957	124	323
		4	A₁	298	282	0.947	124	324
		5	A₂	1222	1153	0.943	124	325
		6	B₁	3289	3040	0.924	124	326
		7	B₁	947	898	0.948	124	327
		8	B₂	1368	1268	0.927	124	328
		9	B₂	812	758	0.934	124	329
CF₃Cl	Methane, chlorotrifluoro-	1	A₁	1132	1105	0.976	125	330
		2	A₁	782	781	0.999	125	331
		3	A₁	488	476	0.976	125	332
		4	E	1215	1212	0.997	125	333
		5	E	549	563	1.025	125	334
		6	E	352	350	0.994	125	335
ClFO₃	Perchloryl fluoride	1	A₁	1084	1061	0.978	126	336
		2	A₁	646	715	1.107	126	337
		3	A₁	483	549	1.136	126	338
		4	E	1334	1315	0.986	126	339
		5	E	536	589	1.098	126	340
		6	E	346	405	1.170	126	341
CHCl₃	Chloroform	1	A₁	3246	3034	0.935	127	342
		2	A₁	706	680	0.964	127	343
		3	A₁	387	366	0.945	127	344
		4	E	1297	1220	0.940	127	345
		5	E	819	774	0.945	127	346
		6	E	275	260	0.944	127	347
CF₂Cl₂	difluorodichloromethane	1	A₁	1110	1101	0.992	128	348
		2	A₁	669	667	0.997	128	349
		3	A₁	465	458	0.986	128	350
		4	A₁	275	262	0.952	128	351
		5	A₂	327	322	0.985	128	352
		6	B₁	963	902	0.936	128	353
		7	B₁	448	437	0.976	128	354
		8	B₂	1147	1159	1.010	128	355
		9	B₂	441	446	1.011	128	356
CCl₄	Carbon tetrachloride	1	A₁	478	459	0.961	129	357
		2	E	225	217	0.963	129	358
		3	T₂	826	776	0.939	129	359
		4	T₂	333	314	0.943	129	360
Cl₃PO	Phosphoryl chloride	1	A₁	1307	1322	1.012	130	361
		2	A₁	488	481	0.985	130	362
		3	A₁	272	266	0.978	130	363
		4	E	606	590	0.973	130	364
		5	E	333	333	0.999	130	365
		6	E	189	187	0.987	130	366
SiCl₄	Silane, tetrachloro-	1	A₁	433	424	0.979	131	367
		2	E	149	150	1.006	131	368
		3	T₂	641	621	0.969	131	369
		4	T₂	226	221	0.979	131	370
C₂H₄	Ethylene	1	A_g	3247	3026	0.932	132	371
		2	A_g	1710	1623	0.949	132	372
		3	A_g	1404	1342	0.956	132	373
		4	A_u	1071	1023	0.955	132	374
		5	B_1u	3230	2989	0.925	132	375
		6	B_1u	1514	1444	0.953	132	376
		7	B_2g	913	940	1.029	132	377
		8	B_2u	3349	3105	0.927	132	378
		9	B_2u	846	826	0.976	132	379
		10	B_3g	3324	3086	0.928	132	380
		11	B_3g	1262	1217	0.964	132	381
		12	B_3u	984	949	0.965	132	382
CH₃CN	Acetonitrile	1	A₁	3143	2954	0.940	133	383
		2	A₁	2218	2267	1.022	133	384
		3	A₁	1455	1385	0.952	133	385
		4	A₁	939	920	0.980	133	386
		5	E	3245	3009	0.927	133	387
		6	E	1522	1448	0.951	133	388
		7	E	1082	1041	0.962	133	389
		8	E	334	362	1.084	133	390
CH₃OH	Methyl alcohol	1	A'	3899	3681	0.944	134	391
		2	A'	3249	3000	0.923	134	392
		3	A'	3102	2844	0.917	134	393
		4	A'	1562	1477	0.946	134	394
		5	A'	1523	1455	0.956	134	395
		6	A'	1377	1345	0.977	134	396
		7	A'	1090	1060	0.973	134	397
		8	A'	1065	1033	0.970	134	398
		9	A"	3180	2960	0.931	134	399
		10	A"	1549	1477	0.953	134	400
		11	A"	1199	1165	0.972	134	401
		12	A"	323	200	0.619	134	402
C₂H₂O₂	Ethanedial	1	A_g	3085	2843	0.922	135	403
		2	A_g	1741	1745	1.002	135	404
		3	A_g	1402	1338	0.954	135	405
		4	A_g	1119	1065	0.951	135	406
		5	A_g	566	551	0.974	135	407
		6	A_u	822	801	0.974	135	408
		7	A_u	133	127	0.954	135	409
		8	B_g	1073	1048	0.977	135	410
		9	B_u	3082	2835	0.920	135	411
		10	B_u	1722	1732	1.006	135	412
		11	B_u	1365	1312	0.961	135	413
		12	B_u	342	339	0.992	135	414
CH₃SH	Methanethiol	1	A'	3253	3000	0.922	136	415
		2	A'	3144	2931	0.932	136	416
		3	A'	2829	2597	0.918	136	417
		4	A'	1528	1475	0.966	136	418
		5	A'	1434	1335	0.931	136	419
		6	A'	1143	1074	0.940	136	420
		7	A'	835	803	0.962	136	421
		8	A'	756	708	0.937	136	422
		9	A"	3248	3000	0.924	136	423
		10	A"	1505	1430	0.950	136	424
		11	A"	1019	976	0.958	136	425
CH₂CHF	Ethene, fluoro-	1	A'	3381	3115	0.921	137	426
		2	A'	3315	3080	0.929	137	427
		3	A'	3267	3052	0.934	137	428
		4	A'	1726	1654	0.958	137	429
		5	A'	1445	1380	0.955	137	430
		6	A'	1354	1306	0.965	137	431
		7	A'	1171	1156	0.987	137	432
		8	A'	942	929	0.987	137	433
		9	A'	481	483	1.005	137	434
		10	A"	962	940	0.977	137	435
		11	A"	852	863	1.013	137	436
		12	A"	725	711	0.981	137	437
CF₃CN	Acetonitrile, trifluoro-	1	A₁	2196	2275	1.036	138	438
		2	A₁	1258	1227	0.975	138	439
		3	A₁	804	802	0.997	138	440
		4	A₁	520	522	1.003	138	441
		5	E	1212	1214	1.001	138	442
		6	E	614	618	1.006	138	443
		7	E	452	463	1.025	138	444
		8	E	178	196	1.102	138	445
PF₅	Phosphorus pentafluoride	1	A₁'	778	816	1.049	139	446
		2	A₁'	644	648	1.006	139	447
		3	A₂"	959	947	0.988	139	448
		4	A₂"	540	575	1.065	139	449
		5	E'	1005	1024	1.019	139	450
		6	E'	503	533	1.060	139	451
		7	E'	163	174	1.068	139	452
		8	E"	477	520	1.089	139	453
PCl₅	Phosphorus pentachloride	1	A₁'	400	394	0.984	140	454
		2	A₁'	290	264	0.910	140	455
		3	A₂"	464	465	1.002	140	456
		4	A₂"	311	299	0.961	140	457
		5	E'	588	592	1.007	140	458
		6	E'	276	273	0.991	140	459
		7	E'	95	100	1.055	140	460
		8	E"	267	282	1.058	140	461
CH₂CCH₂	allene	1	A₁	3228	3015	0.934	141	462
		2	A₁	1521	1443	0.949	141	463
		3	A₁	1105	1073	0.971	141	464
		4	B₁	902	865	0.959	141	465
		5	B₂	3228	3007	0.931	141	466
		6	B₂	2051	1957	0.954	141	467
		7	B₂	1471	1398	0.950	141	468
		8	E	3323	3086	0.929	141	469
		9	E	1038	999	0.963	141	470
		10	E	864	841	0.974	141	471
		11	E	349	355	1.017	141	472
C₃H₄	cyclopropene	1	A₁	3388	3158	0.932	142	473
		2	A₁	3154	2909	0.922	142	474
		3	A₁	1714	1653	0.964	142	475
		4	A₁	1572	1483	0.944	142	476
		5	A₁	1191	1110	0.932	142	477
		6	A₁	955	905	0.948	142	478
		7	A₂	1036	996	0.961	142	479
		8	A₂	815	820	1.006	142	480
		9	B₁	3236	2995	0.926	142	481
		10	B₁	1141	1088	0.953	142	482
		11	B₁	553	569	1.029	142	483
		12	B₂	3344	3124	0.934	142	484
		13	B₂	1107	1043	0.942	142	485
		14	B₂	1062	1011	0.952	142	486
		15	B₂	806	769	0.954	142	487
CH₃NH₂	methyl amine	1	A'	3593	3361	0.936	143	488
		2	A'	3183	2961	0.930	143	489
		3	A'	3084	2820	0.914	143	490
		4	A'	1703	1623	0.953	143	491
		5	A'	1548	1473	0.951	143	492
		6	A'	1502	1430	0.952	143	493
		7	A'	1204	1130	0.939	143	494
		8	A'	1095	1044	0.953	143	495
		9	A'	866	780	0.901	143	496
		10	A"	3700	3427	0.926	143	497
		11	A"	3229	2985	0.924	143	498
		12	A"	1568	1485	0.947	143	499
		13	A"	1376	1335	0.971	143	500

Formula

Name

Mode

Symmetry

Frequency

Count

Theory

Experiment

ratio

molecules

vibrations

H₂

Hydrogen diatomic

Σ_g

4609

4161

0.903

LiH

Lithium Hydride

1416

1360

0.960

Li₂

Lithium diatomic

Σ_g

339

346

1.022

NaH

sodium hydride

1191

1133

0.951

Na₂

Sodium diatomic

Σ_g

158

0.995

BeH

beryllium monohydride

2152

1987

0.923

MgH

magnesium monohydride

1545

1432

0.927

Boron monohydride

2488

2269

0.912

AlH

aluminum monohydride

1755

1625

0.926

Methylidyne

2986

2733

0.915

3293

C₂

Carbon diatomic

Σ_g

1893

1827

0.965

SiH

Silylidyne

2140

1971

0.921

Si₂

Silicon diatomic

Σ_g

553

507

0.917

Imidogen

3420

3126

0.914

Cyano radical

2857

2042

0.715

N₂

Nitrogen diatomic

Σ_g

2173

2330

1.072

Σ_g

1732

1733

1.001

SiN

Silicon nitride

1478

1138

0.770

phosphorus monohydride

2474

2276

0.920

2497

2319

0.929

Carbon monophosphide

1210

1226

1.013

Phosphorus mononitride

1158

1323

1.142

P₂

Phosphorus diatomic

Σ_g

714

775

1.086

Hydroxyl radical

3823

3570

0.934

LiO

lithium oxide

822

799

0.972

BeO

beryllium oxide

1379

1435

1.040

boron monoxide

1903

1862

0.978

Carbon monoxide

2107

2143

1.017

2511

NaO

sodium monoxide

494

MgO

magnesium oxide

997

775

0.778

SiO

Silicon monoxide

1159

1230

1.061

Mercapto radical

2812

2599

0.924

BeS

beryllium sulfide

1020

986

0.967

boron sulfide

1223

1167

0.954

carbon monosulfide

1316

1272

0.967

Sulfur monoxide

1097

1138

1.038

960

1054

1.098

MgS

magnesium sulfide

556

523

0.941

AlS

Aluminum sulfide

703

610

0.868

SiS

silicon monosulfide

753

744

0.989

S₂

Sulfur diatomic

Σ_g

695

720

1.036

Hydrogen fluoride

4119

3961

0.962

LiF

lithium fluoride

864

896

1.036

BeF

Beryllium monofluoride

1207

Fluoromethylidyne

1278

1286

1.007

nitrogen fluoride

1135

1123

0.989

F₂

Fluorine diatomic

Σ_g

963

894

0.928

NaF

sodium fluoride

511

529

1.035

MgF

Magnesium monofluoride

682

AlF

Aluminum monofluoride

764

793

1.038

SiF

silicon monofluoride

816

848

1.038

phosphorus monofluoride

811

838

1.033

Monosulfur monofluoride

817

829

1.015

HCl

Hydrogen chloride

3115

2886

0.926

LiCl

lithium chloride

629

634

1.009

BeCl

beryllium monochloride

881

847

0.961

BCl

boron monochloride

888

829

0.934

CCl

carbon monochloride

906

866

0.956

ClO

Monochlorine monoxide

845

843

0.997

ClF

Chlorine monofluoride

779

773

0.993

NaCl

Sodium Chloride

363

361

0.996

MgCl

magnesium monochloride

465

AlCl

Aluminum monochloride

491

478

0.973

SiCl

Clorosilylidyne

539

531

0.986

PCl

phosphorus chloride

546

547

1.002

SCl

sulfur monochloride

570

577

1.013

Cl₂

Chlorine diatomic

Σ_g

542

554

1.023

BeH₂

beryllium dihydride

Σ_u

2318

2159

0.932

Π_u

731

698

0.955

MgH₂

magnesium dihydride

Σ_u

1658

1572

0.948

Π_u

456

440

0.964

NH₂

Amino radical

A₁

3481

3219

0.925

A₁

1553

1497

0.964

B₂

3603

3301

0.916

HCN

Hydrogen cyanide

3514

3312

0.942

2030

2089

1.029

695

712

1.025

HCP

Phosphaethyne

3416

3217

0.942

1247

1278

1.025

672

674

1.004

H₂O

Water

A₁

3866

3657

0.946

A₁

1623

1595

0.983

B₂

4013

3756

0.936

HBO

Boron hydride oxide

2976

2850

0.958

1803

1826

1.012

770

756

0.983

HCO

Formyl radical

2829

2434

0.860

1974

1868

0.946

1126

1081

0.960

HNO

Nitrosyl hydride

3098

2684

0.866

1577

1565

0.993

1476

1501

1.017

HO₂

Hydroperoxy radical

3700

3436

0.929

1446

1392

0.962

1219

1098

0.900

CO₂

Carbon dioxide

Σ_g

1319

1333

1.011

Σ_u

2413

2349

0.973

Π_u

636

667

1.049

100

N₂O

Nitrous oxide

2218

2224

1.003

101

1280

1285

1.004

102

551

589

1.070

103

NaOH

sodium hydroxide

4003

3637

0.909

104

545

540

0.992

105

317

300

0.945

106

SiO₂

silicon dioxide

Σ_u

1412

1416

1.003

107

Π_u

215

273

1.268

108

H₂S

Hydrogen sulfide

A₁

2834

2615

0.923

109

A₁

1266

1183

0.934

110

B₂

2860

2626

0.918

111

HBS

hydrogen boron sulfide

2916

2736

0.938

112

1217

1172

0.964

113

OCS

Carbonyl sulfide

2082

2062

0.991

114

899

859

0.956

115

483

520

1.077

116

SO₂

Sulfur dioxide

A₁

1060

1151

1.086

117

A₁

479

518

1.081

118

B₂

1272

1362

1.071

119

CS₂

Carbon disulfide

Σ_g

683

658

0.963

120

Σ_u

1630

1535

0.942

121

Π_u

381

397

1.041

122

SSO

Disulfur monoxide

1121

1166

1.041

123

671

679

1.012

124

370

380

1.028

125

HOF

Hypofluorous acid

3793

3578

0.943

126

1384

1362

0.985

127

953

893

0.937

128

FNO

Nitrosyl fluoride

1899

1844

0.971

129

716

766

1.069

130

462

520

1.126

131

HOCl

hypochlorous acid

3805

3609

0.948

132

1257

1239

0.985

133

749

724

0.967

134

ClCN

chlorocyanogen

2141

2216

1.035

135

753

744

0.988

136

326

378

1.158

137

ClNO

Nitrosyl chloride

1839

1800

0.978

138

580

596

1.026

139

310

332

1.072

140

OClO

Chlorine dioxide

A₁

969

946

0.976

141

A₁

419

448

1.068

142

B₂

1071

1110

1.036

143

AlH₃

aluminum trihydride

A₁'

2009

1900

0.946

144

A₂"

741

698

0.941

145

2016

1883

0.934

146

829

783

0.945

147

C₂H₂

Acetylene

Σ_g

3575

3374

0.944

148

Σ_g

1985

1974

0.994

149

Σ_u

3489

3289

0.943

150

Π_g

459

612

1.333

151

Π_u

742

730

0.983

152

SiH₃

Silyl radical

A₁

2319

2136

0.921

153

A₁

824

728

0.884

154

2354

2185

0.928

155

986

922

0.935

156

NH₃

Ammonia

A₁

3564

3337

0.936

157

A₁

1048

950

0.906

158

3734

3444

0.922

159

1705

1627

0.954

160

C₂N₂

Cyanogen

Σ_g

2244

2330

1.038

161

Σ_g

863

846

0.980

162

Σ_u

2053

2158

1.051

163

Π_g

459

503

1.095

164

Π_u

226

234

1.038

165

PH₃

Phosphine

A₁

2527

2323

0.919

166

A₁

1074

992

0.924

167

2543

2328

0.915

168

1181

1118

0.947

169

P₄

Phosphorus tetramer

A₁

626

601

0.960

170

362

361

0.996

171

T₂

471

467

0.991

172

H₂CO

Formaldehyde

A₁

3040

2782

0.915

173

A₁

1760

1746

0.992

174

A₁

1570

1500

0.956

175

B₁

1211

1167

0.964

176

B₂

3123

2843

0.910

177

B₂

1282

1249

0.974

178

H₂O₂

Hydrogen peroxide

3823

3599

0.941

179

1438

1402

0.975

180

905

877

0.969

181

373

371

0.995

182

3825

3608

0.943

183

1293

1266

0.979

184

B₂O₂

Diboron dioxide

Σ_g

2049

2060

1.006

100

185

Σ_g

619

585

0.945

100

186

Σ_u

1871

1898

1.014

100

187

Π_g

498

410

0.824

100

188

Π_u

215

213

0.991

100

189

H₂S₂

Disulfane

2797

2556

0.914

101

190

947

882

0.931

101

191

535

515

0.961

101

192

444

417

0.941

101

193

2799

2559

0.914

101

194

940

878

0.934

101

195

SO₃

Sulfur trioxide

A₁'

1006

1065

1.058

102

196

A₂"

451

498

1.104

102

197

1366

1391

1.018

102

198

489

530

1.084

102

199

CF₂O

Carbonic difluoride

A₁

1957

1928

0.985

103

200

A₁

950

965

1.016

103

201

A₁

565

584

1.033

103

202

B₁

759

774

1.020

103

203

B₂

1228

1249

1.017

103

204

B₂

602

626

1.040

103

205

CF₃

Trifluoromethyl radical

A₁

1095

1089

0.994

104

206

A₁

693

701

1.011

104

207

1260

1.000

104

208

497

509

1.023

104

209

NF₃

Nitrogen trifluoride

A₁

1037

1032

0.995

105

210

A₁

644

647

1.004

105

211

908

907

0.998

105

212

483

492

1.018

105

213

AlF₃

Aluminum trifluoride

A₁'

681

690

1.014

106

214

A₂"

298

297

0.997

106

215

946

935

0.988

106

216

243

263

1.082

106

217

ClF₃

Chlorine trifluoride

A₁

756

752

0.995

107

218

A₁

512

529

1.033

107

219

A₁

298

328

1.099

107

220

B₁

310

328

1.056

107

221

B₂

728

702

0.964

107

222

B₂

404

442

1.095

107

223

BCl₃

Borane, trichloro-

A₁'

495

471

0.952

108

224

A₂"

475

460

0.968

108

225

1000

956

0.956

108

226

271

243

0.897

108

227

PCl₃

Phosphorus trichloride

A₁

522

504

0.966

109

228

A₁

268

252

0.940

109

229

518

482

0.931

109

230

186

198

1.066

109

231

CH₄

Methane

A₁

3120

2917

0.935

110

232

1600

1534

0.959

110

233

T₂

3265

3019

0.925

110

234

T₂

1395

1306

0.936

110

235

SiH₄

Silane

A₁

2343

2187

0.933

111

236

1019

975

0.957

111

237

T₂

2352

2191

0.932

111

238

T₂

975

914

0.937

111

239

CH₂CO

Ketene

A₁

3284

3070

0.935

112

240

A₁

2204

2152

0.976

112

241

A₁

1446

1388

0.960

112

242

A₁

1162

1118

0.962

112

243

B₁

564

588

1.042

112

244

B₁

469

528

1.126

112

245

B₂

3398

3166

0.932

112

246

B₂

1010

977

0.967

112

247

B₂

432

433

1.003

112

248

HCOOH

Formic acid

3787

3570

0.943

113

249

3191

2943

0.922

113

250

1801

1770

0.983

113

251

1430

1387

0.970

113

252

1302

1229

0.944

113

253

1136

1105

0.973

113

254

620

625

1.008

113

255

1060

1033

0.974

113

256

682

638

0.936

113

257

HNO₃

Nitric acid

3752

3550

0.946

114

258

1871

1708

0.913

114

259

1347

1331

0.988

114

260

1325

1.000

114

261

885

879

0.994

114

262

651

647

0.994

114

263

575

579

1.007

114

264

743

762

1.026

114

265

454

456

1.004

114

266

C₃O₂

Carbon suboxide

Σ_g

2224

2196

0.988

115

267

Σ_g

773

786

1.017

115

268

Σ_u

2457

2258

0.919

115

269

Σ_u

1599

1573

0.984

115

270

Π_g

567

573

1.010

115

271

Π_u

583

550

0.944

115

272

Π_u

135

0.451

115

273

CH₃F

Methyl fluoride

A₁

3144

2930

0.932

116

274

A₁

1525

1464

0.960

116

275

A₁

1059

1049

0.991

116

276

3260

3006

0.922

116

277

1551

1467

0.946

116

278

1214

1182

0.974

116

279

CH₂F₂

Methane, difluoro-

A₁

3184

2948

0.926

117

280

A₁

1584

1508

0.952

117

281

A₁

1116

1111

0.996

117

282

A₁

514

529

1.027

117

283

A₂

1295

1262

0.975

117

284

B₁

3281

3014

0.918

117

285

B₁

1197

1178

0.984

117

286

B₂

1487

1435

0.965

117

287

B₂

1101

1090

0.990

117

288

CHF₃

Methane, trifluoro-

A₁

3270

3036

0.928

118

289

A₁

1141

1117

0.979

118

290

A₁

687

700

1.019

118

291

1420

1372

0.966

118

292

1169

1152

0.985

118

293

496

507

1.022

118

294

CF₄

Carbon tetrafluoride

A₁

898

909

1.012

119

295

425

435

1.024

119

296

T₂

1284

1283

0.999

119

297

T₂

617

631

1.023

119

298

SiH₃F

monofluorosilane

A₁

2369

2206

0.931

120

299

A₁

1038

990

0.953

120

300

A₁

851

872

1.025

120

301

2378

2196

0.923

120

302

1016

956

0.941

120

303

737

728

0.987

120

304

SiF₄

Silicon tetrafluoride

A₁

771

800

1.038

121

305

252

268

1.062

121

306

T₂

1007

1032

1.025

121

307

T₂

376

389

1.034

121

308

CH₃Cl

Methyl chloride

A₁

3161

2966

0.938

122

309

A₁

1458

1355

0.929

122

310

A₁

780

732

0.938

122

311

3278

3042

0.928

122

312

1525

1455

0.954

122

313

1074

1015

0.945

122

314

SiH₃Cl

chlorosilane

A₁

2362

2201

0.932

123

315

A₁

1011

949

0.939

123

316

A₁

564

551

0.977

123

317

2375

2195

0.924

123

318

1001

954

0.953

123

319

689

664

0.964

123

320

CH₂Cl₂

Methylene chloride

A₁

3204

2999

0.936

124

321

A₁

1511

1467

0.971

124

322

A₁

749

717

0.957

124

323

A₁

298

282

0.947

124

324

A₂

1222

1153

0.943

124

325

B₁

3289

3040

0.924

124

326

B₁

947

898

0.948

124

327

B₂

1368

1268

0.927

124

328

B₂

812

758

0.934

124

329

CF₃Cl

Methane, chlorotrifluoro-

A₁

1132

1105

0.976

125

330

A₁

782

781

0.999

125

331

A₁

488

476

0.976

125

332

1215

1212

0.997

125

333

549

563

1.025

125

334

352

350

0.994

125

335

ClFO₃

Perchloryl fluoride

A₁

1084

1061

0.978

126

336

A₁

646

715

1.107

126

337

A₁

483

549

1.136

126

338

1334

1315

0.986

126

339

536

589

1.098

126

340

346

405

1.170

126

341

CHCl₃

Chloroform

A₁

3246

3034

0.935

127

342

A₁

706

680

0.964

127

343

A₁

387

366

0.945

127

344

1297

1220

0.940

127

345

819

774

0.945

127

346

275

260

0.944

127

347

CF₂Cl₂

difluorodichloromethane

A₁

1110

1101

0.992

128

348

A₁

669

667

0.997

128

349

A₁

465

458

0.986

128

350

A₁

275

262

0.952

128

351

A₂

327

322

0.985

128

352

B₁

963

902

0.936

128

353

B₁

448

437

0.976

128

354

B₂

1147

1159

1.010

128

355

B₂

441

446

1.011

128

356

CCl₄

Carbon tetrachloride

A₁

478

459

0.961

129

357

225

217

0.963

129

358

T₂

826

776

0.939

129

359

T₂

333

314

0.943

129

360

Cl₃PO

Phosphoryl chloride

A₁

1307

1322

1.012

130

361

A₁

488

481

0.985

130

362

A₁

272

266

0.978

130

363

606

590

0.973

130

364

333

0.999

130

365

189

187

0.987

130

366

SiCl₄

Silane, tetrachloro-

A₁

433

424

0.979

131

367

149

150

1.006

131

368

T₂

641

621

0.969

131

369

T₂

226

221

0.979

131

370

C₂H₄

Ethylene

A_g

3247

3026

0.932

132

371

A_g

1710

1623

0.949

132

372

A_g

1404

1342

0.956

132

373

A_u

1071

1023

0.955

132

374

B_1u

3230

2989

0.925

132

375

B_1u

1514

1444

0.953

132

376

B_2g

913

940

1.029

132

377

B_2u

3349

3105

0.927

132

378

B_2u

846

826

0.976

132

379

B_3g

3324

3086

0.928

132

380

B_3g

1262

1217

0.964

132

381

B_3u

984

949

0.965

132

382

CH₃CN

Acetonitrile

A₁

3143

2954

0.940

133

383

A₁

2218

2267

1.022

133

384

A₁

1455

1385

0.952

133

385

A₁

939

920

0.980

133

386

3245

3009

0.927

133

387

1522

1448

0.951

133

388

1082

1041

0.962

133

389

334

362

1.084

133

390

CH₃OH

Methyl alcohol

3899

3681

0.944

134

391

3249

3000

0.923

134

392

3102

2844

0.917

134

393

1562

1477

0.946

134

394

1523

1455

0.956

134

395

1377

1345

0.977

134

396

1090

1060

0.973

134

397

1065

1033

0.970

134

398

3180

2960

0.931

134

399

1549

1477

0.953

134

400

1199

1165

0.972

134

401

323

200

0.619

134

402

C₂H₂O₂

Ethanedial

A_g

3085

2843

0.922

135

403

A_g

1741

1745

1.002

135

404

A_g

1402

1338

0.954

135

405

A_g

1119

1065

0.951

135

406

A_g

566

551

0.974

135

407

A_u

822

801

0.974

135

408

A_u

133

127

0.954

135

409

B_g

1073

1048

0.977

135

410

B_u

3082

2835

0.920

135

411

B_u

1722

1732

1.006

135

412

B_u

1365

1312

0.961

135

413

B_u

342

339

0.992

135

414

CH₃SH

Methanethiol

3253

3000

0.922

136

415

3144

2931

0.932

136

416

2829

2597

0.918

136

417

1528

1475

0.966

136

418

1434

1335

0.931

136

419

1143

1074

0.940

136

420

835

803

0.962

136

421

756

708

0.937

136

422

3248

3000

0.924

136

423

1505

1430

0.950

136

424

1019

976

0.958

136

425

CH₂CHF

Ethene, fluoro-

3381

3115

0.921

137

426

3315

3080

0.929

137

427

3267

3052

0.934

137

428

1726

1654

0.958

137

429

1445

1380

0.955

137

430

1354

1306

0.965

137

431

1171

1156

0.987

137

432

942

929

0.987

137

433

481

483

1.005

137

434

962

940

0.977

137

435

852

863

1.013

137

436

725

711

0.981

137

437

CF₃CN

Acetonitrile, trifluoro-

A₁

2196

2275

1.036

138

438

A₁

1258

1227

0.975

138

439

A₁

804

802

0.997

138

440

A₁

520

522

1.003

138

441

1212

1214

1.001

138

442

614

618

1.006

138

443

452

463

1.025

138

444

178

196

1.102

138

445

PF₅

Phosphorus pentafluoride

A₁'

778

816

1.049

139

446

A₁'

644

648

1.006

139

447

A₂"

959

947

0.988

139

448

A₂"

540

575

1.065

139

449

1005

1024

1.019

139

450

503

533

1.060

139

451

163

174

1.068

139

452

477

520

1.089

139

453

PCl₅

Phosphorus pentachloride

A₁'

400

394

0.984

140

454

A₁'

290

264

0.910

140

455

A₂"

464

465

1.002

140

456

A₂"

311

299

0.961

140

457

588

592

1.007

140

458

276

273

0.991

140

459

100

1.055

140

460

267

282

1.058

140

461

CH₂CCH₂

allene

A₁

3228

3015

0.934

141

462

A₁

1521

1443

0.949

141

463

A₁

1105

1073

0.971

141

464

B₁

902

865

0.959

141

465

B₂

3228

3007

0.931

141

466

B₂

2051

1957

0.954

141

467

B₂

1471

1398

0.950

141

468

3323

3086

0.929

141

469

1038

999

0.963

141

470

864

841

0.974

141

471

349

355

1.017

141

472

C₃H₄

cyclopropene

A₁

3388

3158

0.932

142

473

A₁

3154

2909

0.922

142

474

A₁

1714

1653

0.964

142

475

A₁

1572

1483

0.944

142

476

A₁

1191

1110

0.932

142

477

A₁

955

905

0.948

142

478

A₂

1036

996

0.961

142

479

A₂

815

820

1.006

142

480

B₁

3236

2995

0.926

142

481

B₁

1141

1088

0.953

142

482

B₁

553

569

1.029

142

483

B₂

3344

3124

0.934

142

484

B₂

1107

1043

0.942

142

485

B₂

1062

1011

0.952

142

486

B₂

806

769

0.954

142

487

CH₃NH₂

methyl amine

3593

3361

0.936

143

488

3183

2961

0.930

143

489

3084

2820

0.914

143

490

1703

1623

0.953

143

491

1548

1473

0.951

143

492

1502

1430

0.952

143

493

1204

1130

0.939

143

494

1095

1044

0.953

143

495

866

780

0.901

143

496

3700

3427

0.926

143

497

3229

2985

0.924

143

498

1568

1485

0.947

143

499

1376

1335

0.971

143

500

989

143

501

328

268

0.818

143

502

CH₂N₄

1H-Tetrazole

3711

3447

0.929

144

503

3375

3102

0.919

144

504

1500

1441

0.961

144

505

1492

1384

0.928

144

506

1273

1259

0.989

144

507

1196

1159

0.969

144

508

1149

1084

0.944

144

509

1112

1015

0.913

144

510

1085

1002

0.924

144

511

1005

969

0.964

144

512

962

925

0.961

144

513

803

906

1.128

144

514

715

663

0.927

144

515

685

658

0.960

144

516

570

578

1.014

144

517

CH₃CHO

Acetaldehyde

3253

3014

0.926

145

518

3117

2923

0.938

145

519

3018

2716

0.900

145

520

1770

1743

0.985

145

521

1509

1433

0.950

145

522

1453

1395

0.960

145

523

1425

1352

0.949

145

524

1162

1114

0.959

145

525

920

867

0.943

145

526

512

509

0.994

145

527

3204

2964

0.925

145

528

1515

1431

0.944

145

529

1155

1102

0.954

145

530

792

764

0.965

145

531

140

150

1.074

145

532

C₂H₄O

Ethylene oxide

A₁

3205

3006

0.938

146

533

A₁

1585

1467

0.926

146

534

A₁

1323

1267

0.957

146

535

A₁

1183

1146

0.969

146

536

A₁

904

857

0.948

146

537

A₂

3298

3063

0.929

146

538

A₂

1208

1050

0.869

146

539

A₂

1063

1020

0.959

146

540

B₁

3311

3065

0.926

146

541

B₁

1178

1146

0.973

146

542

B₁

840

797

0.949

146

543

B₂

3198

3006

0.940

146

544

B₂

1551

1459

0.941

146

545

B₂

1180

1159

0.982

146

546

B₂

849

824

0.970

146

547

SF₆

Sulfur Hexafluoride

A_1g

735

774

1.052

147

548

E_g

631

642

1.017

147

549

T_1u

943

948

1.005

147

550

T_1u

575

616

1.071

147

551

T_2g

484

525

1.086

147

552

T_2u

320

347

1.083

147

553

C₂H₆

Ethane

A_1g

3123

2954

0.946

148

554

A_1g

1477

1388

0.940

148

555

A_1g

1044

995

0.953

148

556

A_1u

333

289

0.868

148

557

A_2u

3122

2896

0.928

148

558

A_2u

1449

1379

0.951

148

559

E_g

3203

2969

0.927

148

560

E_g

1547

1468

0.949

148

561

E_g

1259

1190

0.945

148

562

E_u

3223

2985

0.926

148

563

E_u

1550

1469

0.948

148

564

E_u

842

822

0.977

148

565

CH₃SiH₃

methyl silane

A₁

3123

2898

0.928

149

566

A₁

2325

2166

0.932

149

567

A₁

1352

1260

0.932

149

568

A₁

992

940

0.947

149

569

A₁

715

700

0.978

149

570

A₂

206

187

0.907

149

571

3226

2982

0.924

149

572

2328

2169

0.932

149

573

1501

1403

0.935

149

574

1008

980

0.972

149

575

921

868

0.942

149

576

532

540

1.016

149

577

C₃H₃NO

Isoxazole

3371

3160

0.937

150

578

3350

3128

0.934

150

579

3335

3086

0.925

150

580

1594

1561

0.979

150

581

1478

1433

0.969

150

582

1410

1371

0.972

150

583

1243

1218

0.980

150

584

1182

1130

0.956

150

585

1144

1096

0.958

150

586

1069

1024

0.958

150

587

946

920

0.972

150

588

914

900

0.985

150

589

908

857

0.944

150

590

846

890

1.051

150

591

797

866

1.087

150

592

762

765

1.004

150

593

630

631

1.001

150

594

580

592

1.020

150

595

C₃H₃NO

Oxazole

3384

3170

0.937

151

596

3370

3144

0.933

151

597

3352

3141

0.937

151

598

1570

1537

0.979

151

599

1530

1504

0.983

151

600

1379

1324

0.960

151

601

1294

1252

0.968

151

602

1199

1139

0.950

151

603

1148

1086

0.946

151

604

1125

1078

0.958

151

605

1091

1046

0.959

151

606

915

899

0.983

151

607

908

854

0.941

151

608

818

907

1.109

151

609

804

830

1.032

151

610

724

750

1.035

151

611

652

647

0.992

151

612

602

607

1.008

151

613

CH₃CF₃

Ethane, 1,1,1-trifluoro-

A₁

3158

2974

0.942

152

614

A₁

1482

1412

0.953

152

615

A₁

1323

1278

0.966

152

616

A₁

833

828

0.994

152

617

A₁

598

606

1.014

152

618

A₂

253

225

0.889

152

619

3271

3042

0.930

152

620

1532

1450

0.946

152

621

1253

1230

0.982

152

622

996

964

0.968

152

623

530

540

1.018

152

624

365

0.999

152

625

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

3233

3005

0.929

153

626

3166

2957

0.934

153

627

1514

1433

0.946

153

628

1403

1315

0.937

153

629

1272

1207

0.949

153

630

1095

1027

0.938

153

631

1005

948

0.943

153

632

708

669

0.945

153

633

269

272

1.012

153

634

123

125

1.019

153

635

3244

3005

0.926

153

636

3160

2957

0.936

153

637

1509

1436

0.952

153

638

1385

1292

0.933

153

639

1204

1146

0.952

153

640

935

890

0.951

153

641

736

693

0.941

153

642

424

410

0.968

153

643

CH₃CCl₃

Ethane, 1,1,1-trichloro-

A₁

3140

2951

0.940

154

644

A₁

1465

1386

0.946

154

645

A₁

1129

1075

0.952

154

646

A₁

547

526

0.961

154

647

A₁

364

344

0.946

154

648

A₂

332

214

0.644

154

649

3251

3014

0.927

154

650

1519

1457

0.959

154

651

1143

1088

0.952

154

652

769

724

0.941

154

653

361

351

0.973

154

654

251

239

0.951

154

655

C₃H₆

Cyclopropane

A₁'

3237

3038

0.938

155

656

A₁'

1576

1479

0.938

155

657

A₁'

1254

1188

0.947

155

658

A₁"

1197

1126

0.941

155

659

A₂'

1117

1070

0.958

155

660

A₂"

3339

3103

0.929

155

661

A₂"

886

854

0.964

155

662

3228

3025

0.937

155

663

1520

1438

0.946

155

664

1109

1029

0.928

155

665

920

866

0.941

155

666

3321

3082

0.928

155

667

1247

1188

0.952

155

668

771

739

0.958

155

669

CH₂CHCH₃

Propene

3330

3090

0.928

156

670

3236

3013

0.931

156

671

3226

2991

0.927

156

672

3210

2954

0.920

156

673

3110

2871

0.923

156

674

1727

1650

0.955

156

675

1542

1470

0.953

156

676

1492

1420

0.952

156

677

1450

1378

0.951

156

678

1348

1297

0.962

156

679

1220

1171

0.960

156

680

966

963

0.997

156

681

953

920

0.965

156

682

429

428

0.998

156

683

3191

2954

0.926

156

684

1520

1443

0.949

156

685

1089

1045

0.959

156

686

1029

991

0.963

156

687

911

912

1.001

156

688

583

578

0.991

156

689

195

174

0.890

156

690

C₃H₄N₂

1H-Imidazole

3724

3517

0.944

157

691

3360

3143

0.935

157

692

3342

3123

0.935

157

693

3335

3110

0.932

157

694

1560

1448

0.928

157

695

1525

1404

0.921

157

696

1487

1328

0.893

157

697

1395

1265

0.907

157

698

1297

1188

0.916

157

699

1191

1098

0.922

157

700

1169

1062

0.908

157

701

1121

1013

0.903

157

702

1098

988

0.900

157

703

938

923

0.984

157

704

899

898

0.998

157

705

808

831

1.029

157

706

762

758

0.995

157

707

687

674

0.982

157

708

666

663

0.995

157

709

615

621

1.009

157

710

475

539

1.135

157

711

C₃H₃N₃

1,3,5-Triazine

A₁'

3279

3042

0.928

158

712

A₁'

1144

1132

0.990

158

713

A₁'

1014

992

0.979

158

714

A₂'

1423

1278

0.898

158

715

A₂'

1254

1068

0.852

158

716

A₂"

909

925

1.018

158

717

A₂"

753

737

0.979

158

718

3275

3056

0.933

158

719

1611

1555

0.965

158

720

1463

1410

0.964

158

721

1205

1176

0.976

158

722

687

657

0.957

158

723

1015

830

0.818

158

724

345

340

0.986

158

725

CH₃OCH₃

Dimethyl ether

A₁

3241

2996

0.924

159

726

A₁

3076

2817

0.916

159

727

A₁

1563

1464

0.937

159

728

A₁

1527

1452

0.951

159

729

A₁

1289

1244

0.965

159

730

A₁

956

928

0.971

159

731

A₁

418

1.000

159

732

A₂

3148

2952

0.938

159

733

A₂

1530

1464

0.957

159

734

A₂

1182

1150

0.973

159

735

A₂

205

203

0.992

159

736

B₁

3141

2925

0.931

159

737

B₁

1541

1464

0.950

159

738

B₁

1214

1179

0.971

159

739

B₁

257

242

0.941

159

740

B₂

3241

2996

0.924

159

741

B₂

3069

2817

0.918

159

742

B₂

1549

1464

0.945

159

743

B₂

1496

1452

0.970

159

744

B₂

1223

1227

1.003

159

745

B₂

1140

1102

0.966

159

746

C₄H₄O

Furan

A₁

3370

3161

0.938

160

747

A₁

3341

3140

0.940

160

748

A₁

1527

1491

0.977

160

749

A₁

1448

1384

0.956

160

750

A₁

1176

1140

0.970

160

751

A₁

1116

1066

0.956

160

752

A₁

1036

995

0.960

160

753

A₁

878

871

0.992

160

754

A₂

779

838

1.076

160

755

A₂

684

728

1.065

160

756

A₂

551

603

1.094

160

757

B₁

790

863

1.092

160

758

B₁

739

745

1.007

160

759

B₁

607

613

1.010

160

760

B₂

3364

3154

0.938

160

761

B₂

3330

3129

0.940

160

762

B₂

1600

1556

0.972

160

763

B₂

1310

1267

0.967

160

764

B₂

1253

1180

0.942

160

765

B₂

1083

1040

0.961

160

766

B₂

887

873

0.984

160

767

CH₃CH₂SH

ethanethiol

3230

2980

0.923

161

768

3210

2967

0.924

161

769

3201

2930

0.915

161

770

3148

2902

0.922

161

771

3117

2875

0.922

161

772

2817

2591

0.920

161

773

1542

1462

0.948

161

774

1536

1452

0.945

161

775

1518

1437

0.947

161

776

1460

1377

0.943

161

777

1369

1269

0.927

161

778

1315

1246

0.947

161

779

1167

1093

0.936

161

780

1106

1051

0.950

161

781

1028

970

0.944

161

782

908

867

0.955

161

783

771

735

0.953

161

784

704

658

0.935

161

785

342

319

0.933

161

786

283

161

787

254

161

788

CH₃SCH₃

Dimethyl sulfide

A₁

3237

2997

0.926

162

789

A₁

3117

2925

0.938

162

790

A₁

1529

1447

0.946

162

791

A₁

1437

1337

0.931

162

792

A₁

1091

1030

0.944

162

793

A₁

739

695

0.941

162

794

A₁

279

280

1.003

162

795

A₂

3221

2970

0.922

162

796

A₂

1493

1427

0.956

162

797

A₂

989

946

0.956

162

798

A₂

170

175

1.031

162

799

B₁

3212

2970

0.925

162

800

B₁

1499

1439

0.960

162

801

B₁

1030

973

0.944

162

802

B₁

186

183

0.982

162

803

B₂

3239

2999

0.926

162

804

B₂

3121

2919

0.935

162

805

B₂

1521

1442

0.948

162

806

B₂

1411

1315

0.932

162

807

B₂

952

903

0.948

162

808

B₂

793

742

0.936

162

809

C₃H₆O

2-Propen-1-ol

3873

3675

0.949

163

810

3334

3102

0.930

163

811

3254

3022

0.929

163

812

3231

2995

0.927

163

813

3136

2934

0.936

163

814

3080

2866

0.930

163

815

1728

1654

0.957

163

816

1561

1453

0.931

163

817

1505

1414

0.939

163

818

1443

1384

0.959

163

819

1335

1320

0.989

163

820

1296

1293

0.997

163

821

1240

1191

0.960

163

822

1186

1132

0.954

163

823

1069

1110

1.038

163

824

1027

1038

1.011

163

825

984

995

1.011

163

826

943

919

0.974

163

827

937

885

0.944

163

828

662

606

0.916

163

829

344

377

1.098

163

830

262

277

1.057

163

831

113

188

1.666

163

832

CH₃CH₂CHO

Propanal

3230

2981

0.923

164

833

3134

2904

0.926

164

834

3102

2895

0.933

164

835

3011

2809

0.933

164

836

1763

1743

0.989

164

837

1544

1460

0.946

164

838

1500

1416

0.944

164

839

1465

1390

0.949

164

840

1439

1376

0.956

164

841

1406

1335

0.950

164

842

1146

1093

0.954

164

843

1029

993

0.965

164

844

888

848

0.955

164

845

677

668

0.987

164

846

260

271

1.041

164

847

3235

2992

0.925

164

848

3148

2942

0.935

164

849

1539

1451

0.943

164

850

1305

1250

0.958

164

851

1171

1118

0.955

164

852

917

892

0.973

164

853

690

660

0.956

164

854

239

220

0.922

164

855

130

135

1.039

164

856

CH₃OCH₂CN

Methoxyacetonitrile

3259

3018

0.926

165

857

3213

2985

0.929

165

858

3180

2958

0.930

165

859

3096

2945

0.951

165

860

3093

2922

0.945

165

861

2194

2245

1.023

165

862

1556

1472

0.946

165

863

1540

1452

0.943

165

864

1525

1439

0.944

165

865

1513

1431

0.946

165

866

1411

1368

0.970

165

867

1325

1287

0.971

165

868

1235

1199

0.971

165

869

1202

1161

0.966

165

870

1170

1127

0.964

165

871

1047

1016

0.971

165

872

952

925

0.972

165

873

913

890

0.975

165

874

587

586

0.998

165

875

391

404

1.034

165

876

329

347

1.054

165

877

252

243

0.962

165

878

172

170

0.989

165

879

118

113

0.959

165

880

C₃H₈

Propane

A₁

3208

2977

0.928

166

881

A₁

3117

2962

0.950

166

882

A₁

3111

2887

0.928

166

883

A₁

1556

1476

0.948

166

884

A₁

1537

1462

0.951

166

885

A₁

1466

1392

0.950

166

886

A₁

1213

1158

0.954

166

887

A₁

909

869

0.956

166

888

A₁

376

369

0.982

166

889

A₂

3199

2967

0.928

166

890

A₂

1536

1451

0.945

166

891

A₂

1344

1278

0.951

166

892

A₂

930

940

1.011

166

893

A₂

229

216

0.942

166

894

B₁

3207

2973

0.927

166

895

B₁

3162

2968

0.939

166

896

B₁

1552

1472

0.948

166

897

B₁

1252

1192

0.952

166

898

B₁

770

748

0.972

166

899

B₁

289

268

0.928

166

900

B₂

3206

2968

0.926

166

901

B₂

3109

2887

0.928

166

902

B₂

1541

1464

0.950

166

903

B₂

1452

1378

0.949

166

904

B₂

1404

1338

0.953

166

905

B₂

1104

1054

0.955

166

906

B₂

953

922

0.968

166

907

CH₃CHClCH₃

Propane, 2-chloro-

3233

3005

0.929

167

908

3216

2955

0.919

167

909

3169

2927

0.924

167

910

3120

2878

0.922

167

911

1548

1472

0.951

167

912

1536

1454

0.946

167

913

1466

1390

0.948

167

914

1348

1270

0.942

167

915

1224

1163

0.950

167

916

1120

1065

0.951

167

917

936

888

0.949

167

918

673

633

0.941

167

919

435

418

0.961

167

920

348

336

0.966

167

921

285

253

0.886

167

922

3231

2997

0.928

167

923

3211

2985

0.930

167

924

3117

2947

0.945

167

925

1528

1472

0.963

167

926

1524

1454

0.954

167

927

1450

1377

0.950

167

928

1389

1334

0.960

167

929

1188

1123

0.946

167

930

983

972

0.989

167

931

962

936

0.973

167

932

334

317

0.950

167

933

252

276

1.094

167

934

C₆H₆

Benzene

A_1g

3278

3062

0.934

168

935

A_1g

1020

992

0.973

168

936

A_2g

1392

1326

0.953

168

937

A_2u

675

673

0.997

168

938

B_1u

3243

3068

0.946

168

939

B_1u

1015

1010

0.995

168

940

B_2g

879

995

1.132

168

941

B_2g

215

703

3.270

168

942

B_2u

1465

1310

0.894

168

943

B_2u

1195

1150

0.962

168

944

E_1g

837

849

1.014

168

945

E_1u

3268

3063

0.937

168

946

E_1u

1531

1486

0.971

168

947

E_1u

1075

1038

0.966

168

948

E_2g

3253

3047

0.937

168

949

E_2g

1662

1596

0.960

168

950

E_2g

1218

1178

0.967

168

951

E_2g

616

606

0.984

168

952

E_2u

897

975

1.087

168

953

E_2u

377

410

1.088

168

954

CH₃CH₂CH₂CH₃

Butane

A_g

435

1442

3.317

169

955

A_g

871

1151

1.322

169

956

A_u

1320

1257

0.952

169

957

B_g

1544

1300

0.842

169

958

B_u

3106

2870

0.924

169

959

B_u

3110

2853

0.917

169

960

B_u

3206

271

0.085

169

961

C₈H₈

cubane

A_1g

3210

2995

0.933

170

962

A_1g

1038

1002

0.965

170

963

A_2u

3174

2978

0.938

170

964

A_2u

973

839

0.862

170

965

E_g

1143

1083

0.948

170

966

E_g

939

912

0.971

170

967

E_u

1090

1151

1.056

170

968

E_u

574

617

1.074

170

969

T_1g

1164

1130

0.971

170

970

T_1u

3193

2978

0.933

170

971

T_1u

1292

1230

0.952

170

972

T_1u

880

853

0.970

170

973

T_2g

3184

2970

0.933

170

974

T_2g

1217

1182

0.971

170

975

T_2g

833

821

0.986

170

976

T_2g

639

665

1.041

170

977

T_2u

1082

1036

0.957

170

978

T_2u

849

829

0.977

170

979

C₅H₁₂

Pentane

A₁

3206

2973

0.927

171

980

A₁

3110

2892

0.930

171

981

A₁

3106

2866

0.923

171

982

A₁

3086

2866

0.929

171

983

A₁

1554

1480

0.952

171

984

A₁

1540

1463

0.950

171

985

A₁

1530

1450

0.948

171

986

A₁

1456

1379

0.947

171

987

A₁

1400

1346

0.961

171

988

A₁

1196

1144

0.956

171

989

A₁

1089

1036

0.952

171

990

A₁

900

867

0.963

171

991

A₁

408

401

0.983

171

992

A₁

181

179

0.991

171

993

A₂

3203

2967

0.926

171

994

A₂

3152

2908

0.923

171

995

A₂

1544

1462

0.947

171

996

A₂

1353

1346

0.995

171

997

A₂

1298

1269

0.978

171

998

A₂

1011

993

0.982

171

999

A₂

784

766

0.977

171

1000

A₂

260

210

0.807

171

1001

A₂

103

131

1.267

171

1002

B₁

3203

2965

0.926

171

1003

B₁

3165

2930

0.926

171

1004

B₁

3131

2930

0.936

171

1005

B₁

1544

1469

0.952

171

1006

B₁

1351

1303

0.964

171

1007

B₁

1244

1170

0.941

171

1008

B₁

887

858

0.968

171

1009

B₁

746

727

0.975

171

1010

B₁

249

215

0.863

171

1011

B₁

116

0.760

171

1012

B₂

3205

2965

0.925

171

1013

B₂

3110

2879

0.926

171

1014

B₂

3101

2866

0.924

171

1015

B₂

1548

1476

0.953

171

1016

B₂

1532

1456

0.950

171

1017

B₂

1453

1389

0.956

171

1018

B₂

1443

1379

0.955

171

1019

B₂

1315

1269

0.965

171

1020

B₂

1120

1073

0.958

171

1021

B₂

1073

1024

0.955

171

1022

B₂

958

910

0.950

171

1023

B₂

404

406

1.005

171

1024

C₅H₁₂

Propane, 2,2-dimethyl-

A₁

3101

2909

0.938

172

1025

A₁

1473

1381

0.938

172

1026

A₁

755

733

0.971

172

1027

A₂

197

198

1.005

172

1028

3189

2955

0.927

172

1029

1528

1451

0.949

172

1030

1113

999

0.898

172

1031

338

335

0.992

172

1032

T₁

3188

2975

0.933

172

1033

T₁

1521

1461

0.961

172

1034

T₁

981

932

0.950

172

1035

T₁

283

203

0.717

172

1036

T₂

3194

2959

0.926

172

1037

T₂

3093

2876

0.930

172

1038

T₂

1557

1475

0.947

172

1039

T₂

1434

1372

0.957

172

1040

T₂

1320

1256

0.952

172

1041

T₂

969

925

0.955

172

1042

T₂

423

418

0.988

172

1043

C₆H₁₄

Hexane

A_g

3205

2966

0.926

173

1044

A_g

3110

2877

0.925

173

1045

A_g

3103

2863

0.923

173

1046

A_g

3085

2852

0.925

173

1047

A_g

1549

1460

0.942

173

1048

A_g

1536

1460

0.951

173

1049

A_g

1528

1440

0.943

173

1050

A_g

1454

1397

0.960

173

1051

A_g

1443

1366

0.946

173

1052

A_g

1367

1305

0.955

173

1053

A_g

1192

1140

0.956

173

1054

A_g

1116

1065

0.954

173

1055

A_g

1055

1007

0.954

173

1056

A_g

931

901

0.967

173

1057

A_g

375

371

0.988

173

1058

A_g

302

305

1.009

173

1059

A_u

3203

2967

0.926

173

1060

A_u

3165

2936

0.928

173

1061

A_u

3140

2920

0.930

173

1062

A_u

1543

1460

0.946

173

1063

A_u

1359

1303

0.959

173

1064

A_u

1283

1222

0.952

173

1065

A_u

1029

1010

0.981

173

1066

A_u

827

824

0.996

173

1067

A_u

743

726

0.978

173

1068

A_u

259

216

0.833

173

1069

A_u

100

0.944

173

1070

A_u

0.851

173

1071

B_g

3203

2966

0.926

173

1072

B_g

3157

2908

0.921

173

1073

B_g

3128

2908

0.930

173

1074

B_g

1544

1460

0.946

173

1075

B_g

1349

1305

0.967

173

1076

B_g

1334

1283

0.962

173

1077

B_g

1242

1168

0.941

173

1078

B_g

927

894

0.964

173

1079

B_g

762

740

0.971

173

1080

B_g

248

208

0.839

173

1081

B_g

146

125

0.855

173

1082

B_u

3205

2967

0.926

173

1083

B_u

3110

2884

0.927

173

1084

B_u

3105

2867

0.923

173

1085

B_u

3089

2851

0.923

173

1086

B_u

1554

1476

0.950

173

1087

B_u

1542

1465

0.950

173

1088

B_u

1529

1452

0.950

173

1089

B_u

1454

1387

0.954

173

1090

B_u

1423

1375

0.966

173

1091

B_u

1292

1249

0.966

173

1092

B_u

1111

1061

0.955

173

1093

B_u

1091

1035

0.948

173

1094

B_u

920

888

0.965

173

1095

B_u

474

470

0.991

173

1096

B_u

132

139

1.050

173

1097

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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