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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/6-311+G(3df,2p)

Scale factor	How many		Source
	Molecules	Vibrations
0.987 ± 0.024	65	85	cccbdb

Jump to histogram

Formula	Name	Mode	Symmetry	Frequency			Count
				Theory	Experiment	ratio	molecules	vibrations
CO	Carbon monoxide	1	Σ	2163	2170	1.003	1	1
		1	Σ	2163	1743	0.806	1	2
BeO	beryllium oxide	1	Σ	1463	1457	0.996	2	3
MgO	magnesium oxide	1	Σ	780	785	1.007	3	4
H2	Hydrogen diatomic	1	Σg	4411	4401	0.998	4	5
CN	Cyano radical	1	Σ	2116	2069	0.978	5	6
CS	carbon monosulfide	1	Σ	1282	1285	1.003	6	7
CH	Methylidyne	1	Σ	2857	2861	1.001	7	8
		1	Σ	2857	3145	1.101	7	9
		1	Σ	2857	2931	1.026	7	10
OH	Hydroxyl radical	1	Σ	3753	3738	0.996	8	11
CF	Fluoromethylidyne	1	Σ	1310	1308	0.998	9	12
CCl	carbon monochloride	1	Σ	882	877	0.994	10	13
LiCl	lithium chloride	1	Σ	629	643	1.023	11	14
LiH	Lithium Hydride	1	Σ	1384	1405	1.015	12	15
NaH	sodium hydride	1	Σ	1137	1172	1.031	13	16
HCl	Hydrogen chloride	1	Σ	2989	2991	1.001	14	17
NaCl	Sodium Chloride	1	Σ	352	365	1.037	15	18
HF	Hydrogen fluoride	1	Σ	4167	4138	0.993	16	19
NH3	Ammonia	1	A1	3493	3337	0.955	17	20
		2	A1	1060	950	0.897	17	21
		3	E	3620	3444	0.951	17	22
		4	E	1676	1627	0.971	17	23
NaF	sodium fluoride	1	Σ	536	536	1.000	18	24
N2	Nitrogen diatomic	1	Σg	2342	2359	1.007	19	25
F2	Fluorine diatomic	1	Σg	893	917	1.027	20	26
Cl2	Chlorine diatomic	1	Σg	545	560	1.026	21	27
LiF	lithium fluoride	1	Σ	892	911	1.020	22	28
ClF	Chlorine monofluoride	1	Σ	766	783	1.023	23	29
SiO	Silicon monoxide	1	Σ	1222	1242	1.016	24	30
SiF	silicon monofluoride	1	Σ	827	857	1.037	25	31
MgS	magnesium sulfide	1	Σ	519	529	1.018	26	32
SiN	Silicon nitride	1	Σ	1189	1151	0.969	27	33
C2	Carbon diatomic	1	Σg	1846	1855	1.005	28	34
LiO	lithium oxide	1	Σ	793	815	1.027	29	35
P2	Phosphorus diatomic	1	Σg	778	781	1.004	30	36
BS	boron sulfide	1	Σ	1177	1180	1.003	31	37
AlS	Aluminum sulfide	1	Σ	616	617	1.002	32	38
CP	Carbon monophosphide	1	Σ	1276	1240	0.972	33	39
NaO	sodium monoxide	1	Σ	504	492	0.976	34	40
SiS	silicon monosulfide	1	Σ	742	750	1.011	35	41
BO	boron monoxide	1	Σ	1887	1885	0.999	36	42
Si2	Silicon diatomic	1	Σg	511	511	1.001	37	43
AlF	Aluminum monofluoride	1	Σ	773	802	1.038	38	44
BeF	Beryllium monofluoride	1	Σ	1246	1247	1.001	39	45
BeH	beryllium monohydride	1	Σ	2031	2061	1.015	40	46
BeS	beryllium sulfide	1	Σ	978	998	1.021	41	47
BH	Boron monohydride	1	Σ	2347	2367	1.009	42	48
NH	Imidogen	1	Σ	3289	3283	0.998	43	49
		1	Σ	3289	3314	1.007	43	50
SiH	Silylidyne	1	Σ	2029	2043	1.007	44	51
BeCl	beryllium chloride	1	Σ	839	847	1.009	45	52
SO	Sulfur monoxide	1	Σ	1151	1151	1.000	46	53
SH	Mercapto radical	1	Σ	2687	2696	1.004	47	54
SiCl	Clorosilylidyne	1	Σ	530	536	1.011	48	55
NF	nitrogen fluoride	1	Σ	1154	1141	0.989	49	56
PH	phosphorus monohydride	1	Σ	2351	2364	1.005	50	57
		1	Σ	2351	2415	1.027	50	58
		1	Σ	2351	2403	1.022	50	59
MgH	magnesium monohydride	1	Σ	1478	1493	1.010	51	60
Li2	Lithium diatomic	1	Σg	342	351	1.027	52	61
MgF	Magnesium monofluoride	1	Σ	701	712	1.015	53	62
MgCl	magnesium monochloride	1	Σ	456	462	1.013	54	63
ClO	Monochlorine monoxide	1	Σ	851	854	1.004	55	64
SCl	sulfur monochloride	1	Σ	569	575	1.010	56	65
PF	phosphorus monofluoride	1	Σ	824	847	1.028	57	66
SF	Monosulfur monofluoride	1	Σ	819	838	1.023	58	67
PCl	phosphorus chloride	1	Σ	544	577	1.061	59	68
PN	Phosphorus mononitride	1	Σ	1335	1337	1.001	60	69
B2H6	Diborane	1	Ag	2619	2524	0.964	61	70
		2	Ag	2186	2104	0.962	61	71
		3	Ag	1208	1180	0.977	61	72
		4	Ag	817	794	0.971	61	73
		5	Au	854	833	0.975	61	74
		6	B1g	2697	2591	0.961	61	75
		7	B1g	941	915	0.973	61	76
		8	B1u	2011	1915	0.952	61	77
		9	B1u	994	973	0.979	61	78
		10	B2g	1893	1768	0.934	61	79
		11	B2g	894	850	0.950	61	80
		12	B2u	2711	2612	0.964	61	81
		13	B2u	975	950	0.974	61	82
		14	B2u	370	368	0.995	61	83
		15	B3g	1059	1012	0.956	61	84
		16	B3u	2604	2525	0.970	61	85
		17	B3u	1749	1602	0.916	61	86
		18	B3u	1197	1177	0.984	61	87
BCl	boron monochloride	1	Σ	843	840	0.997	62	88
S2	Sulfur diatomic	1	Σg	720	726	1.008	63	89
Na2	Sodium diatomic	1	Σg	152	159	1.049	64	90

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.

	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