III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at MP2FU/aug-cc-pVDZ

Scale factor	How many		Source
	Molecules	Vibrations
0.969 ± 0.049	143	357	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
H2CO	Formaldehyde	1	A1	2980	2782	0.933	1	1
		2	A1	1731	1746	1.008	1	2
		3	A1	1529	1500	0.981	1	3
		4	B1	1190	1167	0.981	1	4
		5	B2	3064	2843	0.928	1	5
		6	B2	1254	1249	0.996	1	6
CH4	Methane	1	A1	3068	2917	0.951	2	7
		2	E	1553	1534	0.988	2	8
		3	T2	3214	3019	0.939	2	9
		4	T2	1325	1306	0.985	2	10
C2H2	Acetylene	1	Σg	3526	3374	0.957	3	11
		2	Σg	1950	1974	1.013	3	12
		3	Σu	3436	3289	0.957	3	13
		4	Πg	414	612	1.478	3	14
		5	Πu	708	730	1.031	3	15
HCN	Hydrogen cyanide	1	Σ	3463	3312	0.956	4	16
		2	Σ	1995	2089	1.047	4	17
		3	Π	709	712	1.004	4	18
HNCO	Isocyanic acid	1	A'	3684	3538	0.960	5	19
		2	A'	2296	2269	0.988	5	20
		3	A'	1281	1327	1.036	5	21
		4	A'	818	777	0.949	5	22
		5	A'	565	577	1.022	5	23
		6	A"	621	656	1.057	5	24
CS2	Carbon disulfide	1	Σg	672	658	0.979	6	25
		2	Σu	1611	1535	0.953	6	26
		3	Πu	368	397	1.079	6	27
CCl2O	Phosgene	1	A1	1798	1827	1.016	7	28
		2	A1	572	567	0.992	7	29
		3	A1	306	285	0.931	7	30
		4	B1	577	580	1.005	7	31
		5	B2	843	849	1.007	7	32
		6	B2	441	440	0.998	7	33
CO2	Carbon dioxide	1	Σg	1307	1333	1.020	8	34
		2	Σu	2382	2349	0.986	8	35
		3	Πu	656	667	1.016	8	36
CF2O	Carbonic difluoride	1	A1	1931	1928	0.998	9	37
		2	A1	934	965	1.033	9	38
		3	A1	564	584	1.036	9	39
		4	B1	768	774	1.008	9	40
		5	B2	1202	1249	1.039	9	41
		6	B2	600	626	1.043	9	42
C2N2	Cyanogen	1	Σg	2223	2330	1.048	10	43
		2	Σg	856	846	0.988	10	44
		3	Σu	2019	2158	1.069	10	45
		4	Πg	508	503	0.991	10	46
		5	Πu	235	234	0.996	10	47
OCS	Carbonyl sulfide	1	Σ	2067	2062	0.997	11	48
		2	Σ	883	859	0.973	11	49
		3	Π	516	520	1.008	11	50
ClCN	chlorocyanogen	1	Σ	2112	2216	1.049	12	51
		2	Σ	745	744	0.999	12	52
		3	Π	377	378	1.004	12	53
CO	Carbon monoxide	1	Σ	2076	2170	1.045	13	54
		1	Σ	2076	1743	0.840	13	55
H2CS	Thioformaldehyde	1	A1	3114	2971	0.954	14	56
		2	A1	1491	1456	0.976	14	57
		3	A1	1093	1059	0.969	14	58
		4	B1	1025	990	0.966	14	59
		5	B2	3214	3025	0.941	14	60
		6	B2	1009	991	0.982	14	61
BeO	beryllium oxide	1	Σ	1340	1457	1.088	15	62
MgO	magnesium oxide	1	Σ	1001	785	0.785	16	63
LiOH	lithium hydroxide	1	Σ	4001	3688	0.922	17	64
		2	Σ	971	871	0.897	17	65
		3	Π	386	257	0.665	17	66
NaOH	sodium hydroxide	1	Σ	3962	3637	0.918	18	67
		2	Σ	581	540	0.929	18	68
		3	Π	341	300	0.879	18	69
H2	Hydrogen diatomic	1	Σg	4460	4401	0.987	19	70
CCl2	dichloromethylene	1	A1	744	730	0.982	20	71
		2	A1	345	335	0.972	20	72
		3	B2	762	758	0.995	20	73
CN	Cyano radical	1	Σ	2843	2069	0.728	21	74
CF2	Difluoromethylene	1	A1	1198	1225	1.023	22	75
		1	A1	1118	1225	1.096	22	76
		2	A1	647	667	1.030	22	77
		2	A1	497	667	1.343	22	78
		3	B2	1066	1114	1.045	22	79
		3	B2	1279	1114	0.871	22	80
CF3	Trifluoromethyl radical	1	A1	1071	1089	1.017	23	81
		2	A1	682	701	1.027	23	82
		3	E	1232	1260	1.023	23	83
		4	E	491	509	1.036	23	84
HCO	Formyl radical	1	A'	2754	2434	0.884	24	85
		2	A'	1897	1868	0.985	24	86
		3	A'	1103	1081	0.980	24	87
ClNO	Nitrosyl chloride	1	A'	1881	1800	0.957	25	88
		2	A'	568	596	1.048	25	89
		3	A'	322	332	1.030	25	90
CS	carbon monosulfide	1	Σ	1286	1285	0.999	26	91
HO2	Hydroperoxy radical	1	A'	3646	3436	0.942	27	92
		2	A'	1451	1392	0.959	27	93
		3	A'	1197	1098	0.917	27	94
CH	Methylidyne	1	Σ	2935	2861	0.975	28	95
		1	Σ	2935	3145	1.072	28	96
		1	Σ	2935	2931	0.999	28	97
OH	Hydroxyl radical	1	Σ	3768	3738	0.992	29	98
NF2	Difluoroamino radical	1	A1	1098	1075	0.979	30	99
		2	A1	568	573	1.009	30	100
		3	B2	944	942	0.999	30	101
CF	Fluoromethylidyne	1	Σ	1233	1308	1.060	31	102
CCl	carbon monochloride	1	Σ	877	877	1.000	32	103
HCP	HCP	1	Σ	3363	3217	0.957	33	104
		2	Σ	1226	1278	1.042	33	105
		3	Π	648	674	1.040	33	106
HNC	hydrogen isocyanide	1	Σ	3802	3653	0.961	34	107
		2	Σ	1992	2029	1.019	34	108
		3	Π	454	477	1.052	34	109
SO2	Sulfur dioxide	1	A1	1027	1151	1.121	35	110
		2	A1	465	518	1.113	35	111
		3	B2	1213	1362	1.123	35	112
SO3	Sulfur trioxide	1	A1'	979	1065	1.088	36	113
		2	A2"	456	498	1.093	36	114
		3	E'	1331	1391	1.045	36	115
		4	E'	472	530	1.123	36	116
AlCl3	Aluminum trichloride	1	A1'	377	375	0.994	37	117
		2	A2"	212	183	0.862	37	118
		3	E'	617	595	0.964	37	119
		4	E'	143	150	1.050	37	120
LiCl	lithium chloride	1	Σ	620	643	1.038	38	121
C2Cl2	dichloroacetylene	1	Σg	2238	2234	0.998	39	122
		2	Σg	477	477	1.001	39	123
		3	Σu	1008	988	0.980	39	124
		4	Πg	156	333	2.138	39	125
		5	Πu	168	172	1.022	39	126
LiH	Lithium Hydride	1	Σ	1495	1405	0.940	40	127
SiO2	silicon dioxide	2	Σu	1362	1416	1.040	41	128
		3	Πu	277	273	0.983	41	129
BF3	Borane, trifluoro-	1	A1'	841	888	1.055	42	130
		2	A2"	710	691	0.974	42	131
		3	E'	1400	1449	1.035	42	132
		4	E'	458	480	1.049	42	133
NaH	sodium hydride	1	Σ	1177	1172	0.996	43	134
HCl	Hydrogen chloride	1	Σ	3029	2991	0.988	44	135
NaCl	Sodium Chloride	1	Σ	343	365	1.064	45	136
HF	Hydrogen fluoride	1	Σ	4083	4138	1.014	46	137
NH3	Ammonia	1	A1	3478	3337	0.959	47	138
		2	A1	1050	950	0.905	47	139
		3	E	3633	3444	0.948	47	140
		4	E	1652	1627	0.985	47	141
NaF	sodium fluoride	1	Σ	530	536	1.011	48	142
MgH2	magnesium dihydride	2	Σu	1620	1572	0.970	49	143
		3	Πu	452	440	0.973	49	144
PCl3	Phosphorus trichloride	1	A1	509	504	0.990	50	145
		2	A1	251	252	1.002	50	146
		3	E	492	482	0.979	50	147
		4	E	182	198	1.086	50	148
H2O2	Hydrogen peroxide	1	A	3770	3599	0.955	51	149
		2	A	1415	1402	0.991	51	150
		3	A	881	877	0.995	51	151
		4	A	394	371	0.941	51	152
		5	B	3772	3608	0.957	51	153
		6	B	1310	1266	0.966	51	154
N2	Nitrogen diatomic	1	Σg	2162	2359	1.091	52	155
H2O	Water	1	A1	3805	3657	0.961	53	156
		2	A1	1623	1595	0.983	53	157
		3	B2	3940	3756	0.953	53	158
F2	Fluorine diatomic	1	Σg	934	917	0.982	54	159
Cl2	Chlorine diatomic	1	Σg	537	560	1.042	55	160
HNO2	Nitrous acid	1	A'	3738	3591	0.961	56	161
		2	A'	1663	1700	1.022	56	162
		3	A'	1281	1263	0.986	56	163
		4	A'	783	790	1.009	56	164
		5	A'	570	596	1.044	56	165
		6	A"	588	543	0.924	56	166
H2S	Hydrogen sulfide	1	A1	2764	2615	0.946	57	167
		2	A1	1197	1183	0.988	57	168
		3	B2	2790	2626	0.941	57	169
F2O	Difluorine monoxide	1	A1	925	928	1.003	58	170
		2	A1	460	461	1.001	58	171
		3	B2	843	831	0.986	58	172
NF3	Nitrogen trifluoride	1	A1	1026	1032	1.006	59	173
		2	A1	646	647	1.002	59	174
		3	E	887	907	1.023	59	175
		4	E	487	492	1.011	59	176
PF3	Phosphorus trifluoride	1	A1	859	892	1.038	60	177
		2	A1	433	487	1.124	60	178
		3	E	833	860	1.033	60	179
		4	E	308	344	1.115	60	180
AlF3	Aluminum trifluoride	1	A1'	660	690	1.045	61	181
		2	A2"	292	297	1.017	61	182
		3	E'	917	935	1.020	61	183
		4	E'	244	263	1.080	61	184
AlH3	aluminum trihydride	1	A1'	1968	1900	0.966	62	185
		2	A2"	734	698	0.950	62	186
		3	E'	1971	1883	0.955	62	187
		4	E'	808	783	0.970	62	188
BeH2	beryllium dihydride	2	Σu	2266	2159	0.953	63	189
		3	Πu	732	698	0.953	63	190
LiF	lithium fluoride	1	Σ	939	911	0.969	64	191
FNO	Nitrosyl fluoride	1	A'	1917	1844	0.962	65	192
		2	A'	710	766	1.079	65	193
		3	A'	465	520	1.118	65	194
ClF	Chlorine monofluoride	1	Σ	783	783	1.001	66	195
ClF3	Chlorine trifluoride	1	A1	758	752	0.992	67	196
		2	A1	519	529	1.018	67	197
		3	A1	286	328	1.148	67	198
		4	B1	307	328	1.068	67	199
		5	B2	734	702	0.956	67	200
		6	B2	391	442	1.130	67	201
HOCl	hypochlorous acid	1	A'	3750	3609	0.963	68	202
		2	A'	1253	1239	0.989	68	203
		3	A'	743	724	0.975	68	204
Cl2O	Dichlorine monoxide	1	A1	634	639	1.008	69	205
		2	A1	293	296	1.010	69	206
		3	B2	706	686	0.971	69	207
PH3	Phosphine	1	A1	2462	2323	0.944	70	208
		2	A1	1015	992	0.977	70	209
		3	E	2480	2328	0.939	70	210
		4	E	1160	1118	0.964	70	211
N2O	Nitrous oxide	1	Σ	2220	2224	1.002	71	212
		2	Σ	1278	1285	1.006	71	213
		3	Π	563	589	1.045	71	214
S2Cl2	Disulfur dichloride	1	A	530	546	1.030	72	215
		2	A	455	466	1.025	72	216
		3	A	199	202	1.013	72	217
		4	A	92	95	1.035	72	218
		5	B	447	461	1.031	72	219
		6	B	234	244	1.043	72	220
OClO	Chlorine dioxide	1	A1	954	946	0.991	73	221
		2	A1	414	448	1.081	73	222
		3	B2	1033	1110	1.075	73	223
SiO	Silicon monoxide	1	Σ	1109	1242	1.119	74	224
BCl3	Borane, trichloro-	1	A1'	478	471	0.985	75	225
		2	A2"	457	460	1.006	75	226
		3	E'	976	956	0.979	75	227
		4	E'	256	243	0.950	75	228
BHCl2	Borane, dichloro-	1	A1	2745	2617	0.953	76	229
		2	A1	743	740	0.996	76	230
		4	B1	794	784	0.987	76	231
		5	B2	1106	1089	0.985	76	232
		6	B2	914	892	0.975	76	233
SiF	silicon monofluoride	1	Σ	795	857	1.078	77	234
MgS	magnesium sulfide	1	Σ	537	529	0.984	78	235
SiN	Silicon nitride	1	Σ	1406	1151	0.819	79	236
C2	Carbon diatomic	1	Σg	1865	1855	0.995	80	237
		1	Σg	1642	1855	1.130	80	238
LiO	lithium oxide	1	Σ	844	815	0.965	81	239
P2	Phosphorus diatomic	1	Σg	705	781	1.108	82	240
P4	Phosphorus tetramer	1	A1	585	601	1.027	83	241
		2	E	342	361	1.055	83	242
		3	T2	434	467	1.075	83	243
BS	boron sulfide	1	Σ	1191	1180	0.991	84	244
AlS	Aluminum sulfide	1	Σ	683	617	0.903	85	245
CP	Carbon monophosphide	1	Σ	1202	1240	1.032	86	246
NaO	sodium monoxide	1	Σ	478	492	1.029	87	247
SiS	silicon monosulfide	1	Σ	727	750	1.031	88	248
BO	boron monoxide	1	Σ	1852	1885	1.018	89	249
Si2	Silicon diatomic	1	Σg	505	511	1.012	90	250
		1	Σg	595	511	0.859	90	251
BH3	boron trihydride	2	A2"	1162	1148	0.988	91	252
		3	E'	2729	2602	0.953	91	253
		4	E'	1223	1197	0.978	91	254
ClNO2	Nitryl chloride	1	A1	1298	1267	0.976	92	255
		2	A1	754	793	1.052	92	256
		3	A1	316	364	1.150	92	257
		4	B1	643	652	1.014	92	258
		5	B2	1916	1684	0.879	92	259
		6	B2	401	408	1.019	92	260
HCF	Fluoromethylene	1	A'	2888	2643	0.915	93	261
		2	A'	1429	1403	0.982	93	262
		3	A'	1158	1189	1.027	93	263
H2S2	HSSH	1	A	2726	2556	0.938	94	264
		2	A	896	882	0.984	94	265
		3	A	512	515	1.005	94	266
		4	A	433	417	0.963	94	267
		5	B	2729	2559	0.938	94	268
		6	B	889	878	0.988	94	269
AlFCl2	Aluminum dichloride fluoride	1	A1	851	850	0.999	95	270
		2	A1	426	450	1.057	95	271
		3	A1	148	150	1.013	95	272
		4	B1	237	220	0.927	95	273
		5	B2	627	610	0.973	95	274
		6	B2	197	200	1.015	95	275
SiCl2	Dichlorosilylene	1	A1	507	522	1.028	96	276
		2	A1	190	201	1.055	96	277
		3	B2	499	509	1.021	96	278
AlCl	Aluminum monochloride	1	Σ	451	482	1.069	97	279
AlF	Aluminum monofluoride	1	Σ	741	802	1.083	98	280
BeF	Beryllium monofluoride	1	Σ	1178	1247	1.059	99	281
BeH	beryllium monohydride	1	Σ	2090	2061	0.986	100	282
BeS	beryllium sulfide	1	Σ	976	998	1.023	101	283
BHF2	Difluoroborane	1	A1	2775	2621	0.944	102	284
		2	A1	1109	1164	1.049	102	285
		3	A1	505	542	1.073	102	286
		4	B1	942	924	0.980	102	287
		5	B2	1353	1402	1.036	102	288
PH2	Phosphino radical	1	A1	2448	2310	0.944	103	289
		2	A1	1138	1102	0.968	103	290
SiH3	silyl	1	A1	2260	2136	0.945	104	291
		2	A1	792	728	0.920	104	292
		3	E	2297	2185	0.952	104	293
		4	E	956	922	0.964	104	294
BH	Boron monohydride	1	Σ	2415	2367	0.980	105	295
B2O2	Diboron dioxide	1	Σg	2016	2060	1.022	106	296
		2	Σg	611	585	0.957	106	297
		3	Σu	1835	1898	1.034	106	298
		4	Πg	505	410	0.812	106	299
		5	Πu	213	213	1.001	106	300
NH2	Amino radical	1	A1	3420	3219	0.941	107	301
		2	A1	1530	1497	0.979	107	302
		3	B2	3532	3301	0.935	107	303
NH	Imidogen	1	Σ	3357	3283	0.978	108	304
		1	Σ	3383	3283	0.970	108	305
		1	Σ	3357	3314	0.987	108	306
		1	Σ	3383	3314	0.980	108	307
SiH	Silylidyne	1	Σ	2078	2043	0.983	109	308
N2F2	Dinitrogen difluoride, (E)-	1	Ag	1481	1523	1.028	110	309
		2	Ag	1001	1018	1.017	110	310
		3	Ag	600	603	1.004	110	311
		4	Au	358	364	1.017	110	312
		5	Bu	992	991	0.999	110	313
		6	Bu	415	423	1.020	110	314
BeCl	beryllium chloride	1	Σ	822	847	1.030	111	315
AlF2Cl	Aluminum chloride difluoride	1	A1	795	820	1.031	112	316
		2	A1	495	500	1.010	112	317
		3	A1	230	250	1.089	112	318
		4	B1	264	260	0.987	112	319
		5	B2	908	900	0.991	112	320
		6	B2	181	200	1.107	112	321
HPO	HPO	1	A'	2223	2095	0.942	113	322
		2	A'	1070	1188	1.110	113	323
		3	A'	983	986	1.002	113	324
SiH2	silicon dihydride	1	A1	2109	1996	0.947	114	325
		2	A1	1048	999	0.954	114	326
		3	B2	2108	1993	0.945	114	327
SO	Sulfur monoxide	1	Σ	1076	1151	1.070	115	328
		1	Σ	937	1151	1.229	115	329
SH	Mercapto radical	1	Σ	2751	2696	0.980	116	330
SiCl	Clorosilylidyne	1	Σ	507	536	1.056	117	331
NF	nitrogen fluoride	1	Σ	1120	1141	1.019	118	332
		1	Σ	1198	1141	0.952	118	333
PH	phosphorus monohydride	1	Σ	2415	2364	0.979	119	334
		1	Σ	2446	2364	0.967	119	335
		1	Σ	2415	2415	1.000	119	336
		1	Σ	2446	2415	0.988	119	337
		1	Σ	2415	2403	0.995	119	338
		1	Σ	2446	2403	0.983	119	339
AlH	aluminum monohydride	1	Σ	1684	1682	0.999	120	340
HOF	Hypofluorous acid	1	A'	3748	3537	0.944	121	341
		2	A'	1390	1393	1.002	121	342
		3	A'	936	886	0.947	121	343
HNO	Nitrosyl hydride	1	A'	3009	2684	0.892	122	344
		2	A'	1570	1565	0.997	122	345
		3	A'	1468	1501	1.022	122	346
MgH	magnesium monohydride	1	Σ	1506	1493	0.991	123	347
Li2	Lithium diatomic	1	Σg	332	351	1.058	124	348
BH2	boron dihydride	2	A1	1042	954	0.915	125	349
AlH2	aluminum dihydride	1	A1	1884	1770	0.939	126	350
		2	A1	787	760	0.966	126	351
		3	B2	1914	1807	0.944	126	352
HBS	hydrogen boron sulfide	1	Σ	2854	2736	0.959	127	353
		2	Σ	1189	1172	0.986	127	354
MgF	Magnesium monofluoride	1	Σ	687	712	1.036	128	355
MgCl	magnesium monochloride	1	Σ	444	462	1.040	129	356
ClO	Monochlorine monoxide	1	Σ	845	854	1.010	130	357
SCl	sulfur monochloride	1	Σ	555	575	1.035	131	358
PF	phosphorus monofluoride	1	Σ	806	847	1.051	132	359
		1	Σ	828	847	1.022	132	360
SF	Monosulfur monofluoride	1	Σ	819	838	1.022	133	361
PCl	phosphorus chloride	1	Σ	525	577	1.100	134	362
		1	Σ	558	577	1.034	134	363
PN	Phosphorus mononitride	1	Σ	1124	1337	1.190	135	364
BCl	boron monochloride	1	Σ	830	840	1.013	136	365
HBO	Boron hydride oxide	1	Σ	2905	2850	0.981	137	366
		2	Σ	1757	1826	1.039	137	367
		3	Π	781	756	0.969	137	368
BeOH	beryllium hydroxide	2	A'	1184	1246	1.052	138	369
SSO	Disulfur monoxide	1	A'	1101	1166	1.060	139	370
		2	A'	648	679	1.047	139	371
		3	A'	355	380	1.072	139	372
S2	Sulfur diatomic	1	Σg	683	726	1.063	140	373
		1	Σg	643	726	1.129	140	374
Na2	Sodium diatomic	1	Σg	156	159	1.022	141	375
ClS2	Sulfur chloride	1	A'	683	662	0.969	142	376
		2	A'	407	450	1.106	142	377
		3	A'	202	196	0.972	142	378

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.

	160
	140
	120
	100
	80
	60
	40
	20
	0
		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