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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CISD/6-31G

Scale factor	How many		Source
	Molecules	Vibrations
0.938 ± 0.029	9	141	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
CH3CH2NH2	Ethylamine	1	A'	3589	3345	0.932	1	1
		2	A'	3144	2985	0.950	1	2
		3	A'	3089	2840	0.919	1	3
		4	A'	3067	2860	0.932	1	4
		5	A'	1774	1622	0.914	1	5
		6	A'	1585	1487	0.938	1	6
		7	A'	1571	1465	0.932	1	7
		8	A'	1494	1378	0.922	1	8
		9	A'	1453	1397	0.961	1	9
		10	A'	1193	1016	0.851	1	10
		11	A'	1098	1086	0.989	1	11
		12	A'	920	892	0.970	1	12
		13	A'	741	773	1.043	1	13
		14	A'	415	403	0.972	1	14
		15	A"	3699	3412	0.923	1	15
		16	A"	3149	2924	0.929	1	16
		17	A"	3120	2906	0.931	1	17
		18	A"	1578	1455	0.922	1	18
		19	A"	1433	1238	0.864	1	19
		20	A"	1337	1293	0.967	1	20
		21	A"	1042	1117	1.072	1	21
		22	A"	805	816	1.013	1	22
		23	A"	295	259	0.877	1	23
		24	A"	262	218	0.831	1	24
CH3COOCH3	methyl acetate	1	A'	3267	3035	0.929	2	25
		2	A'	3245	3031	0.934	2	26
		3	A'	3145	2966	0.943	2	27
		4	A'	3135	2964	0.946	2	28
		5	A'	1799	1771	0.984	2	29
		6	A'	1593	1460	0.917	2	30
		7	A'	1572	1440	0.916	2	31
		8	A'	1548	1430	0.924	2	32
		9	A'	1510	1375	0.911	2	33
		10	A'	1346	1248	0.927	2	34
		11	A'	1251	1159	0.927	2	35
		12	A'	1125	1060	0.942	2	36
		13	A'	1024	980	0.957	2	37
		14	A'	858	844	0.984	2	38
		15	A'	660	639	0.967	2	39
		16	A'	430	429	0.997	2	40
		17	A'	277	303	1.095	2	41
		18	A"	3230	3005	0.930	2	42
		19	A"	3209	2994	0.933	2	43
		20	A"	1580	1460	0.924	2	44
		21	A"	1570	1430	0.911	2	45
		22	A"	1215	1187	0.977	2	46
		23	A"	1144	1036	0.906	2	47
		24	A"	611	607	0.994	2	48
		25	A"	178	187	1.053	2	49
		26	A"	124	136	1.097	2	50
		27	A"	91	110	1.207	2	51
CH2CHCH3	Propene	1	A'	3271	3090	0.945	3	52
		2	A'	3193	3013	0.944	3	53
		3	A'	3178	2991	0.941	3	54
		4	A'	3143	2954	0.940	3	55
		5	A'	3066	2871	0.936	3	56
		6	A'	1762	1650	0.936	3	57
		7	A'	1581	1470	0.930	3	58
		8	A'	1529	1420	0.929	3	59
		9	A'	1504	1378	0.916	3	60
		10	A'	1391	1297	0.933	3	61
		11	A'	1249	1171	0.937	3	62
		12	A'	1005	963	0.959	3	63
		13	A'	952	920	0.966	3	64
		14	A'	443	428	0.967	3	65
		15	A"	3124	2954	0.946	3	66
		16	A"	1563	1443	0.923	3	67
		17	A"	1140	1045	0.917	3	68
		18	A"	1053	991	0.941	3	69
		19	A"	979	912	0.932	3	70
		20	A"	607	578	0.953	3	71
		21	A"	189	174	0.919	3	72
CH3CH2CHO	Propanal	1	A'	3182	2981	0.937	4	73
		2	A'	3110	2904	0.934	4	74
		3	A'	3079	2895	0.940	4	75
		4	A'	3049	2809	0.921	4	76
		5	A'	1778	1743	0.980	4	77
		6	A'	1588	1460	0.919	4	78
		7	A'	1561	1416	0.907	4	79
		8	A'	1519	1390	0.915	4	80
		9	A'	1486	1376	0.926	4	81
		10	A'	1441	1335	0.926	4	82
		11	A'	1164	1093	0.939	4	83
		12	A'	1070	993	0.928	4	84
		13	A'	892	848	0.951	4	85
		14	A'	696	668	0.960	4	86
		15	A'	275	271	0.985	4	87
		16	A"	3190	2992	0.938	4	88
		17	A"	3104	2942	0.948	4	89
		18	A"	1585	1451	0.915	4	90
		19	A"	1347	1250	0.928	4	91
		20	A"	1218	1118	0.918	4	92
		21	A"	952	892	0.937	4	93
		22	A"	737	660	0.895	4	94
		23	A"	230	220	0.957	4	95
		24	A"	133	135	1.016	4	96
C5H8	1,4-Pentadiene	1	A	3296	3080	0.934	5	97
		2	A	3220	3012	0.935	5	98
		3	A	3203	3012	0.940	5	99
		4	A	3074	2900	0.943	5	100
		5	A	1782	1644	0.923	5	101
		6	A	1573	1433	0.911	5	102
		7	A	1540	1413	0.917	5	103
		8	A	1395	1295	0.928	5	104
		9	A	1328	1263	0.951	5	105
		10	A	1146	1120	0.977	5	106
		11	A	1070	995	0.930	5	107
		12	A	1008	918	0.911	5	108
		13	A	954	876	0.919	5	109
		14	A	702	562	0.800	5	110
		15	A	391	421	1.076	5	111
		16	A	308	137	0.444	5	112
		17	A	88	102	1.165	5	113
		18	B	3296	3080	0.934	5	114
		19	B	3217	3012	0.936	5	115
		20	B	3203	3012	0.940	5	116
		21	B	3115	2982	0.957	5	117
		22	B	1769	1640	0.927	5	118
		23	B	1541	1413	0.917	5	119
		24	B	1404	1314	0.936	5	120
		25	B	1392	1280	0.920	5	121
		26	B	1233	1060	0.859	5	122
		27	B	1072	995	0.928	5	123
		28	B	1012	995	0.983	5	124
		29	B	1006	920	0.914	5	125
		30	B	953	760	0.798	5	126
		31	B	634	721	1.137	5	127
		32	B	469	421	0.898	5	128
		33	B	90	331	3.658	5	129
CS	carbon monosulfide	1	Σ	1178	1285	1.091	6	130
SiH2Cl2	dichlorosilane	1	A1	2231	2224	0.997	7	131
		2	A1	915	954	1.043	7	132
		3	A1	454	527	1.161	7	133
		4	A1	161	188	1.166	7	134
		5	A2	675	710	1.052	7	135
		6	B1	2262	2237	0.989	7	136
		7	B1	554	602	1.086	7	137
		8	B2	844	876	1.037	7	138
		9	B2	513	590	1.149	7	139
LiO	lithium oxide	1	Σ	817	815	0.998	8	140
NaO	sodium monoxide	1	Σ	482	492	1.022	9	141

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.

	70
	60
	50
	40
	30
	20
	10
	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