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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CISD/6-311G*

Scale factor	How many		Source
	Molecules	Vibrations
0.925 ± 0.022	11	183	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
CH3CH2NH2	Ethylamine	1	A'	3613	3345	0.926	1	1
		2	A'	3178	2985	0.939	1	2
		3	A'	3128	2840	0.908	1	3
		4	A'	3101	2860	0.922	1	4
		5	A'	1785	1622	0.909	1	5
		6	A'	1573	1487	0.945	1	6
		7	A'	1554	1465	0.943	1	7
		8	A'	1480	1378	0.931	1	8
		9	A'	1445	1397	0.967	1	9
		10	A'	1210	1016	0.840	1	10
		11	A'	1128	1086	0.963	1	11
		12	A'	954	892	0.935	1	12
		13	A'	920	773	0.840	1	13
		14	A'	416	403	0.968	1	14
		15	A"	3693	3412	0.924	1	15
		16	A"	3184	2924	0.918	1	16
		17	A"	3157	2906	0.920	1	17
		18	A"	1562	1455	0.932	1	18
		19	A"	1458	1238	0.849	1	19
		20	A"	1331	1293	0.971	1	20
		21	A"	1051	1117	1.063	1	21
		22	A"	801	816	1.018	1	22
		23	A"	315	259	0.821	1	23
		24	A"	260	218	0.838	1	24
CH3COOCH3	methyl acetate	1	A'	3284	3035	0.924	2	25
		2	A'	3279	3031	0.924	2	26
		3	A'	3173	2966	0.935	2	27
		4	A'	3166	2964	0.936	2	28
		5	A'	1940	1771	0.913	2	29
		6	A'	1586	1460	0.920	2	30
		7	A'	1567	1440	0.919	2	31
		8	A'	1552	1430	0.922	2	32
		9	A'	1491	1375	0.922	2	33
		10	A'	1373	1248	0.909	2	34
		11	A'	1287	1159	0.901	2	35
		12	A'	1165	1060	0.910	2	36
		13	A'	1048	980	0.935	2	37
		14	A'	923	844	0.914	2	38
		15	A'	681	639	0.938	2	39
		16	A'	444	429	0.965	2	40
		17	A'	302	303	1.002	2	41
		18	A"	3254	3005	0.923	2	42
		19	A"	3239	2994	0.924	2	43
		20	A"	1573	1460	0.928	2	44
		21	A"	1555	1430	0.920	2	45
		22	A"	1251	1187	0.949	2	46
		23	A"	1130	1036	0.917	2	47
		24	A"	642	607	0.945	2	48
		25	A"	189	187	0.988	2	49
		26	A"	165	136	0.825	2	50
		27	A"	72	110	1.538	2	51
CH2CHCH3	Propene	1	A'	3302	3090	0.936	3	52
		2	A'	3224	3013	0.934	3	53
		3	A'	3211	2991	0.931	3	54
		4	A'	3189	2954	0.926	3	55
		5	A'	3105	2871	0.925	3	56
		6	A'	1781	1650	0.926	3	57
		7	A'	1560	1470	0.942	3	58
		8	A'	1511	1420	0.940	3	59
		9	A'	1474	1378	0.935	3	60
		10	A'	1371	1297	0.946	3	61
		11	A'	1238	1171	0.946	3	62
		12	A'	982	963	0.980	3	63
		13	A'	960	920	0.958	3	64
		14	A'	438	428	0.977	3	65
		15	A"	3164	2954	0.934	3	66
		16	A"	1546	1443	0.934	3	67
		17	A"	1116	1045	0.937	3	68
		18	A"	1053	991	0.941	3	69
		19	A"	960	912	0.950	3	70
		20	A"	603	578	0.958	3	71
		21	A"	194	174	0.897	3	72
CH3CH2CHO	Propanal	1	A'	3219	2981	0.926	4	73
		2	A'	3145	2904	0.923	4	74
		3	A'	3120	2895	0.928	4	75
		4	A'	3027	2809	0.928	4	76
		5	A'	1919	1743	0.908	4	77
		6	A'	1574	1460	0.928	4	78
		7	A'	1539	1416	0.920	4	79
		8	A'	1502	1390	0.925	4	80
		9	A'	1480	1376	0.930	4	81
		10	A'	1446	1335	0.923	4	82
		11	A'	1167	1093	0.937	4	83
		12	A'	1047	993	0.948	4	84
		13	A'	898	848	0.944	4	85
		14	A'	701	668	0.953	4	86
		15	A'	271	271	1.001	4	87
		16	A"	3226	2992	0.928	4	88
		17	A"	3150	2942	0.934	4	89
		18	A"	1570	1451	0.924	4	90
		19	A"	1346	1250	0.929	4	91
		20	A"	1210	1118	0.924	4	92
		21	A"	947	892	0.942	4	93
		22	A"	707	660	0.934	4	94
		23	A"	248	220	0.888	4	95
		24	A"	144	135	0.935	4	96
C4H9N	Pyrrolidine	1	A'	3690	3356	0.910	5	97
		2	A'	3225	2975	0.922	5	98
		3	A'	3193	2927	0.917	5	99
		4	A'	3174	2889	0.910	5	100
		5	A'	3059	2824	0.923	5	101
		6	A'	1618	1484	0.917	5	102
		7	A'	1591	1447	0.910	5	103
		8	A'	1482	1292	0.872	5	104
		9	A'	1400	1273	0.909	5	105
		10	A'	1325	1228	0.927	5	106
		11	A'	1301	1181	0.908	5	107
		12	A'	1129	974	0.863	5	108
		13	A'	1057	920	0.871	5	109
		14	A'	1000	901	0.901	5	110
		15	A'	956	871	0.911	5	111
		16	A'	939	832	0.886	5	112
		17	A'	810	789	0.974	5	113
		18	A'	610	579	0.950	5	114
		19	A'	312	299	0.958	5	115
		20	A"	3204	2967	0.926	5	116
		21	A"	3186	2916	0.915	5	117
		22	A"	3161	2879	0.911	5	118
		23	A"	3054	2818	0.923	5	119
		24	A"	1599	1459	0.912	5	120
		25	A"	1568	1412	0.900	5	121
		26	A"	1530	1341	0.876	5	122
		27	A"	1406	1268	0.902	5	123
		28	A"	1381	1211	0.877	5	124
		29	A"	1320	1203	0.911	5	125
		30	A"	1273	1171	0.920	5	126
		31	A"	1202	1099	0.915	5	127
		32	A"	1167	1023	0.876	5	128
		33	A"	985	883	0.897	5	129
		34	A"	914	848	0.927	5	130
		35	A"	658	600	0.912	5	131
		36	A"	60	65	1.077	5	132
C5H8	1,4-Pentadiene	1	A	3325	3080	0.926	6	133
		2	A	3250	3012	0.927	6	134
		3	A	3234	3012	0.931	6	135
		4	A	3131	2900	0.926	6	136
		5	A	1800	1644	0.914	6	137
		6	A	1564	1433	0.916	6	138
		7	A	1516	1413	0.932	6	139
		8	A	1378	1295	0.940	6	140
		9	A	1328	1263	0.951	6	141
		10	A	1137	1120	0.985	6	142
		11	A	1072	995	0.928	6	143
		12	A	988	918	0.929	6	144
		13	A	958	876	0.914	6	145
		14	A	710	562	0.791	6	146
		15	A	388	421	1.085	6	147
		16	A	314	137	0.436	6	148
		17	A	92	102	1.111	6	149
		18	B	3325	3080	0.926	6	150
		19	B	3248	3012	0.927	6	151
		20	B	3234	3012	0.931	6	152
		21	B	3174	2982	0.940	6	153
		22	B	1789	1640	0.916	6	154
		23	B	1524	1413	0.927	6	155
		24	B	1393	1314	0.943	6	156
		25	B	1367	1280	0.936	6	157
		26	B	1231	1060	0.861	6	158
		27	B	1075	995	0.926	6	159
		28	B	1014	995	0.981	6	160
		29	B	986	920	0.933	6	161
		30	B	939	760	0.810	6	162
		31	B	639	721	1.129	6	163
		32	B	470	421	0.896	6	164
		33	B	103	331	3.202	6	165
SF6	Sulfur Hexafluoride	1	A1g	806	774	0.959	7	166
		2	Eg	683	642	0.939	7	167
		3	T1u	1030	948	0.920	7	168
		4	T1u	640	616	0.961	7	169
		5	T2g	542	525	0.969	7	170
		6	T2u	363	347	0.955	7	171
CS	carbon monosulfide	1	Σ	1365	1285	0.941	8	172
SiH2Cl2	dichlorosilane	1	A1	2356	2224	0.944	9	173
		2	A1	997	954	0.957	9	174
		3	A1	540	527	0.975	9	175
		4	A1	202	188	0.933	9	176
		5	A2	762	710	0.932	9	177
		6	B1	2369	2237	0.944	9	178
		7	B1	628	602	0.959	9	179
		8	B2	934	876	0.938	9	180
		9	B2	602	590	0.980	9	181
LiO	lithium oxide	1	Σ	844	815	0.965	10	182
NaO	sodium monoxide	1	Σ	508	492	0.968	11	183

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.

	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