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

Vibrational frequency scaling factors

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

Scale factor	How many		Source
	Molecules	Vibrations
0.935 ± 0.030	11	171	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
CH3CH2NH2	Ethylamine	1	A'	3598	3345	0.930	1	1
		2	A'	3150	2985	0.948	1	2
		3	A'	3095	2840	0.918	1	3
		4	A'	3073	2860	0.931	1	4
		5	A'	1777	1622	0.913	1	5
		6	A'	1587	1487	0.937	1	6
		7	A'	1573	1465	0.931	1	7
		8	A'	1496	1378	0.921	1	8
		9	A'	1456	1397	0.960	1	9
		10	A'	1196	1016	0.849	1	10
		11	A'	1102	1086	0.985	1	11
		12	A'	922	892	0.967	1	12
		13	A'	741	773	1.043	1	13
		14	A'	415	403	0.970	1	14
		15	A"	3708	3412	0.920	1	15
		16	A"	3155	2924	0.927	1	16
		17	A"	3126	2906	0.930	1	17
		18	A"	1579	1455	0.922	1	18
		19	A"	1435	1238	0.863	1	19
		20	A"	1339	1293	0.966	1	20
		21	A"	1043	1117	1.071	1	21
		22	A"	806	816	1.012	1	22
		23	A"	295	259	0.879	1	23
		24	A"	262	218	0.832	1	24
CH3COOCH3	methyl acetate	1	A'	3270	3035	0.928	2	25
		2	A'	3248	3031	0.933	2	26
		3	A'	3147	2966	0.942	2	27
		4	A'	3138	2964	0.945	2	28
		5	A'	1811	1771	0.978	2	29
		6	A'	1594	1460	0.916	2	30
		7	A'	1573	1440	0.916	2	31
		8	A'	1550	1430	0.922	2	32
		9	A'	1511	1375	0.910	2	33
		10	A'	1350	1248	0.924	2	34
		11	A'	1253	1159	0.925	2	35
		12	A'	1129	1060	0.939	2	36
		13	A'	1029	980	0.953	2	37
		14	A'	862	844	0.980	2	38
		15	A'	663	639	0.964	2	39
		16	A'	432	429	0.994	2	40
		17	A'	278	303	1.091	2	41
		18	A"	3232	3005	0.930	2	42
		19	A"	3211	2994	0.932	2	43
		20	A"	1581	1460	0.923	2	44
		21	A"	1570	1430	0.911	2	45
		22	A"	1217	1187	0.975	2	46
		23	A"	1145	1036	0.905	2	47
		24	A"	612	607	0.992	2	48
		25	A"	177	187	1.055	2	49
		26	A"	126	136	1.077	2	50
		27	A"	93	110	1.181	2	51
CH2CHCH3	Propene	1	A'	3276	3090	0.943	3	52
		2	A'	3198	3013	0.942	3	53
		3	A'	3183	2991	0.940	3	54
		4	A'	3149	2954	0.938	3	55
		5	A'	3071	2871	0.935	3	56
		6	A'	1768	1650	0.933	3	57
		7	A'	1583	1470	0.929	3	58
		8	A'	1531	1420	0.927	3	59
		9	A'	1506	1378	0.915	3	60
		10	A'	1393	1297	0.931	3	61
		11	A'	1251	1171	0.936	3	62
		12	A'	1005	963	0.958	3	63
		13	A'	954	920	0.964	3	64
		14	A'	443	428	0.965	3	65
		15	A"	3130	2954	0.944	3	66
		16	A"	1565	1443	0.922	3	67
		17	A"	1141	1045	0.916	3	68
		18	A"	1054	991	0.940	3	69
		19	A"	981	912	0.930	3	70
		20	A"	607	578	0.952	3	71
		21	A"	189	174	0.919	3	72
CH3CH2CHO	Propanal	1	A'	3187	2981	0.935	4	73
		2	A'	3113	2904	0.933	4	74
		3	A'	3084	2895	0.939	4	75
		4	A'	3056	2809	0.919	4	76
		5	A'	1792	1743	0.973	4	77
		6	A'	1589	1460	0.919	4	78
		7	A'	1563	1416	0.906	4	79
		8	A'	1520	1390	0.915	4	80
		9	A'	1490	1376	0.923	4	81
		10	A'	1444	1335	0.925	4	82
		11	A'	1166	1093	0.938	4	83
		12	A'	1072	993	0.926	4	84
		13	A'	895	848	0.948	4	85
		14	A'	698	668	0.958	4	86
		15	A'	276	271	0.984	4	87
		16	A"	3194	2992	0.937	4	88
		17	A"	3109	2942	0.946	4	89
		18	A"	1586	1451	0.915	4	90
		19	A"	1348	1250	0.927	4	91
		20	A"	1220	1118	0.916	4	92
		21	A"	953	892	0.936	4	93
		22	A"	738	660	0.894	4	94
		23	A"	230	220	0.956	4	95
		24	A"	134	135	1.010	4	96
C5H8	1,4-Pentadiene	1	A	3300	3080	0.933	5	97
		2	A	3224	3012	0.934	5	98
		3	A	3206	3012	0.939	5	99
		4	A	3078	2900	0.942	5	100
		5	A	1786	1644	0.921	5	101
		6	A	1574	1433	0.910	5	102
		7	A	1541	1413	0.917	5	103
		8	A	1396	1295	0.927	5	104
		9	A	1329	1263	0.951	5	105
		10	A	1147	1120	0.976	5	106
		11	A	1070	995	0.930	5	107
		12	A	1008	918	0.910	5	108
		13	A	955	876	0.918	5	109
		14	A	703	562	0.800	5	110
		15	A	392	421	1.075	5	111
		16	A	308	137	0.444	5	112
		17	A	88	102	1.164	5	113
		18	B	3300	3080	0.933	5	114
		19	B	3221	3012	0.935	5	115
		20	B	3207	3012	0.939	5	116
		21	B	3119	2982	0.956	5	117
		22	B	1774	1640	0.925	5	118
		23	B	1542	1413	0.916	5	119
		24	B	1405	1314	0.935	5	120
		25	B	1393	1280	0.919	5	121
		26	B	1235	1060	0.859	5	122
		27	B	1072	995	0.928	5	123
		28	B	1014	995	0.982	5	124
		29	B	1007	920	0.914	5	125
		30	B	953	760	0.797	5	126
		31	B	634	721	1.137	5	127
		32	B	469	421	0.897	5	128
		33	B	90	331	3.668	5	129
CH3SSCH3	Disulfide, dimethyl	1	A	3246	2990	0.921	6	130
		2	A	3229	2983	0.924	6	131
		3	A	3133	2913	0.930	6	132
		4	A	1558	1426	0.915	6	133
		5	A	1545	1419	0.918	6	134
		6	A	1450	1311	0.904	6	135
		7	A	1037	955	0.921	6	136
		8	A	1034	949	0.917	6	137
		9	A	683	694	1.016	6	138
		10	A	438	509	1.163	6	139
		11	A	207	240	1.161	6	140
		12	A	138	134	0.970	6	141
		13	A	77	117	1.517	6	142
		14	B	3246	2990	0.921	6	143
		15	B	3228	2983	0.924	6	144
		16	B	3129	2915	0.932	6	145
		17	B	1561	1430	0.916	6	146
		18	B	1540	1415	0.919	6	147
		19	B	1444	1303	0.902	6	148
		20	B	1037	955	0.921	6	149
		21	B	1032	949	0.919	6	150
		22	B	679	691	1.018	6	151
		23	B	236	274	1.160	6	152
		24	B	149	134	0.899	6	153
SF6	Sulfur Hexafluoride	1	A1g	678	774	1.141	7	154
		2	Eg	649	642	0.988	7	155
		3	T1u	969	948	0.978	7	156
		4	T1u	449	616	1.370	7	157
		5	T2g	376	525	1.396	7	158
		6	T2u	252	347	1.379	7	159
CS	carbon monosulfide	1	Σ	1221	1285	1.052	8	160
SiH2Cl2	dichlorosilane	1	A1	2233	2224	0.996	9	161
		2	A1	916	954	1.041	9	162
		3	A1	456	527	1.156	9	163
		4	A1	162	188	1.161	9	164
		5	A2	677	710	1.049	9	165
		6	B1	2265	2237	0.988	9	166
		7	B1	556	602	1.084	9	167
		8	B2	846	876	1.035	9	168
		9	B2	516	590	1.143	9	169
LiO	lithium oxide	1	Σ	825	815	0.987	10	170
NaO	sodium monoxide	1	Σ	488	492	1.008	11	171

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