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

Precomputed vibrational scaling factors

The following tables list the vibrational frequency scaling factor and its uncertainty (1 σ) as determined from data in the CCCBDB. Below is the number of molecules and frequencies used to determine the factor and uncertainty.
Click on an entry for the list of molecules and frequencies used to compute the vibrational scaling factor.

Methods with predefined basis sets
semi-empirical	AM1	0.954 ± 0.059 _{231m 2457f}
semi-empirical	PM3	0.974 ± 0.077 _{227m 2560f}
molecular mechanics	DREIDING	0.936 ± 0.170 _{252m 2440f}

Methods with standard basis sets
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVTZ
hartree fock	HF	0.817 ± 0.048 _{242m 2569f}	0.906 ± 0.044 _{264m 2604f}	0.903 ± 0.032 _{267m 2686f}	0.903 ± 0.040 _{268m 2687f}	0.899 ± 0.025 _{272m 2739f}	0.903 ± 0.026 _{272m 2719f}	0.904 ± 0.025 _{269m 2648f}	0.904 ± 0.026 _{270m 2706f}	0.909 ± 0.025 _{310m 3486f}	0.906 ± 0.060 _{272m 2739f}	0.909 ± 0.030 _{163m 795f}	0.909 ± 0.022 _{209m 3076f}	0.908 ± 0.025 _{247m 2684f}	0.910 ± 0.027 _{238m 2520f}	0.908 ± 0.034 _{116m 356f}	0.911 ± 0.025 _{248m 2711f}	0.910 ± 0.024 _{311m 3537f}	0.909 ± 0.034 _{116m 356f}	0.910 ± 0.024 _{204m 2761f}
hartree fock	ROHF		0.907 ± 0.178 _{35m 56f}				0.855 ± 0.155 _{37m 60f}	0.856 ± 0.155 _{39m 62f}	0.856 ± 0.159 _{36m 57f}	0.913 ± 0.048 _{12m 37f}				0.861 ± 0.160 _{30m 53f}	0.901 ± 0.080 _{60m 159f}
density functional	LSDA	0.896 ± 0.082 _{297m 3298f}	0.984 ± 0.068 _{304m 3387f}	0.982 ± 0.065 _{303m 3386f}	0.980 ± 0.068 _{303m 3376f}	0.981 ± 0.026 _{304m 3361f}	0.981 ± 0.061 _{303m 3374f}	0.984 ± 0.061 _{303m 3376f}	0.984 ± 0.099 _{303m 3374f}	0.988 ± 0.061 _{303m 3374f}	0.984 ± 0.062 _{303m 3374f}			0.989 ± 0.064 _{302m 3333f}	0.989 ± 0.061 _{303m 3374f}		0.989 ± 0.064 _{302m 3327f}	1.011 ± 0.037 _{8m 8f}		0.990 ± 0.026 _{173m 2350f}
	SVWN		0.982 ± 0.033 _{198m 2999f}			0.981 ± 0.023 _{195m 2994f}		0.985 ± 0.026 _{198m 2999f}
	BLYP	0.925 ± 0.060 _{241m 2551f}	0.995 ± 0.050 _{265m 2658f}	0.994 ± 0.044 _{253m 2353f}	0.992 ± 0.047 _{265m 2689f}	0.992 ± 0.027 _{262m 2523f}	0.992 ± 0.027 _{270m 2715f}	0.995 ± 0.030 _{268m 2666f}	0.998 ± 0.029 _{247m 2250f}	0.996 ± 0.026 _{301m 3337f}	0.995 ± 0.026 _{266m 2610f}			1.002 ± 0.030 _{247m 2685f}	0.997 ± 0.026 _{208m 1966f}		0.998 ± 0.030 _{305m 3422f}
	B1B95	0.883 ± 0.049 _{297m 3261f}	0.957 ± 0.039 _{303m 3368f}	0.955 ± 0.031 _{304m 3409f}	0.954 ± 0.036 _{305m 3396f}	0.949 ± 0.020 _{305m 3434f}	0.955 ± 0.021 _{305m 3457f}	0.957 ± 0.021 _{300m 3418f}	0.959 ± 0.020 _{307m 3438f}	0.960 ± 0.021 _{307m 3438f}	0.958 ± 0.022 _{306m 3402f}			0.961 ± 0.025 _{307m 3438f}	0.957 ± 0.022 _{302m 3396f}		0.958 ± 0.025 _{289m 3276f}
	B3LYP	0.892 ± 0.051 _{240m 2571f}	0.965 ± 0.043 _{265m 2604f}	0.962 ± 0.035 _{270m 2715f}	0.962 ± 0.041 _{271m 2730f}	0.960 ± 0.022 _{266m 2626f}	0.961 ± 0.045 _{271m 2716f}	0.964 ± 0.023 _{265m 2585f}	0.966 ± 0.023 _{269m 2684f}	0.967 ± 0.021 _{308m 3482f}	0.965 ± 0.022 _{271m 2700f}	0.967 ± 0.019 _{308m 3448f}	0.965 ± 0.020 _{213m 3116f}	0.970 ± 0.025 _{204m 2205f}	0.965 ± 0.070 _{247m 2699f}	0.969 ± 0.021 _{115m 344f}	0.970 ± 0.026 _{182m 1418f}		0.969 ± 0.021 _{115m 344f}
	B3LYPultrafine					0.958 ± 0.056 _{306m 3456f}
	B3PW91	0.885 ± 0.105 _{243m 2584f}	0.961 ± 0.039 _{267m 2696f}	0.959 ± 0.033 _{271m 2721f}	0.958 ± 0.040 _{270m 2729f}	0.957 ± 0.022 _{264m 2544f}	0.958 ± 0.022 _{271m 2716f}	0.960 ± 0.024 _{255m 2351f}	0.963 ± 0.022 _{271m 2695f}	0.963 ± 0.021 _{310m 3490f}	0.961 ± 0.022 _{267m 2622f}			0.965 ± 0.026 _{248m 2691f}	0.962 ± 0.080 _{249m 2717f}		0.965 ± 0.025 _{308m 3470f}
	mPW1PW91	0.879 ± 0.050 _{243m 2584f}	0.955 ± 0.047 _{273m 2763f}	0.950 ± 0.041 _{210m 3009f}	0.947 ± 0.042 _{216m 3190f}	0.948 ± 0.056 _{272m 2743f}	0.952 ± 0.023 _{271m 2736f}	0.952 ± 0.057 _{273m 2745f}	0.954 ± 0.056 _{273m 2745f}	0.957 ± 0.021 _{308m 3444f}	0.955 ± 0.022 _{267m 2613f}			0.958 ± 0.025 _{247m 2706f}	0.959 ± 0.022 _{191m 1589f}		0.958 ± 0.025 _{307m 3456f}
	M06-2X					0.947 ± 0.019 _{209m 3100f}
	PBEPBE	0.914 ± 0.058 _{242m 2557f}	0.991 ± 0.046 _{265m 2591f}	0.954 ± 0.033 _{265m 2591f}	0.986 ± 0.045 _{264m 2603f}	0.986 ± 0.026 _{268m 2658f}	0.986 ± 0.026 _{265m 2598f}	0.989 ± 0.027 _{266m 2610f}	0.990 ± 0.064 _{266m 2610f}	0.991 ± 0.025 _{307m 3455f}	0.990 ± 0.026 _{266m 2610f}	0.992 ± 0.028 _{297m 3321f}		0.994 ± 0.030 _{228m 2492f}	0.993 ± 0.025 _{265m 2583f}		0.994 ± 0.031 _{266m 2610f}
	PBEPBEultrafine					0.984 ± 0.032 _{304m 3416f}
	HSEh1PBE					0.951 ± 0.019 _{198m 2990f}
Moller Plesset perturbation	MP2FC	0.872 ± 0.057 _{240m 2572f}	0.955 ± 0.048 _{265m 2629f}	0.951 ± 0.041 _{268m 2658f}	0.957 ± 0.046 _{265m 2662f}	0.943 ± 0.027 _{266m 2584f}	0.937 ± 0.027 _{270m 2689f}	0.941 ± 0.031 _{270m 2689f}	0.950 ± 0.027 _{258m 2545f}	0.950 ± 0.025 _{308m 3452f}	0.945 ± 0.027 _{270m 2680f}		0.948 ± 0.058 _{213m 3116f}	0.953 ± 0.028 _{231m 2344f}	0.950 ± 0.072 _{189m 1546f}		0.959 ± 0.031 _{186m 1487f}	0.953 ± 0.033 _{117m 358f}		0.953 ± 0.025 _{134m 1634f}
	MP2FU		0.955 ± 0.051 _{213m 1630f}	0.948 ± 0.029 _{21m 394f}	0.950 ± 0.031 _{22m 430f}	0.942 ± 0.026 _{267m 2646f}	0.934 ± 0.045 _{256m 2369f}	0.939 ± 0.030 _{253m 2338f}	0.947 ± 0.068 _{270m 2679f}	0.949 ± 0.025 _{309m 3457f}	0.942 ± 0.036 _{11m 69f}			0.950 ± 0.028 _{191m 1618f}	0.949 ± 0.024 _{43m 504f}		0.969 ± 0.049 _{143m 357f}	0.967 ± 0.029 _{16m 34f}		0.948 ± 0.026 _{87m 847f}
	MP3					0.939 ± 0.020 _{307m 3417f}
	MP4		0.970 ± 0.112 _{51m 395f}			0.955 ± 0.075 _{192m 1219f}			0.959 ± 0.115 _{110m 321f}
	B2PLYP					0.949 ± 0.020 _{199m 3019f}		0.952 ± 0.022 _{203m 2898f}
Configuration interaction	CID		0.932 ± 0.026 _{9m 156f}	0.931 ± 0.025 _{11m 171f}	0.935 ± 0.030 _{11m 171f}	0.924 ± 0.025 _{242m 2038f}			0.929 ± 0.087 _{122m 551f}						0.927 ± 0.122 _{27m 60f}
Configuration interaction	CISD		0.939 ± 0.031 _{19m 263f}	0.934 ± 0.026 _{9m 141f}	0.938 ± 0.029 _{9m 141f}	0.926 ± 0.025 _{240m 2019f}	0.918 ± 0.017 _{14m 172f}		0.925 ± 0.022 _{11m 183f}						0.930 ± 0.122 _{27m 60f}
Quadratic configuration interaction	QCISD		0.969 ± 0.049 _{255m 2457f}	0.961 ± 0.028 _{21m 368f}	0.964 ± 0.031 _{22m 404f}	0.952 ± 0.022 _{229m 1853f}	0.941 ± 0.022 _{60m 586f}	0.945 ± 0.025 _{161m 900f}	0.957 ± 0.070 _{213m 1598f}	0.954 ± 0.020 _{302m 3269f}				0.959 ± 0.025 _{43m 378f}
Quadratic configuration interaction	QCISD(T)					0.959 ± 0.048 _{147m 686f}	0.937 ± 0.113 _{33m 68f}	0.939 ± 0.112 _{33m 68f}	0.963 ± 0.111 _{111m 322f}					0.953 ± 0.119 _{27m 60f}	0.949 ± 0.118 _{27m 60f}
Coupled Cluster	CCD		0.972 ± 0.048 _{52m 432f}	0.957 ± 0.027 _{21m 368f}	0.960 ± 0.029 _{22m 404f}	0.947 ± 0.046 _{256m 2328f}	0.938 ± 0.023 _{53m 468f}	0.942 ± 0.024 _{49m 379f}	0.955 ± 0.027 _{131m 713f}					0.957 ± 0.024 _{42m 342f}	0.934 ± 0.170 _{31m 100f}
	CCSD					0.944 ± 0.080 _{148m 718f}	0.933 ± 0.113 _{33m 68f}	0.934 ± 0.113 _{32m 67f}	0.954 ± 0.109 _{110m 321f}					0.947 ± 0.119 _{27m 60f}	0.941 ± 0.119 _{27m 60f}
	CCSD(T)					0.962 ± 0.025 _{149m 686f}	0.949 ± 0.024 _{145m 635f}	0.960 ± 0.026 _{33m 68f}	0.963 ± 0.112 _{111m 320f}			0.987 ± 0.024 _{65m 85f}		0.979 ± 0.025 _{26m 57f}	0.975 ± 0.021 _{30m 61f}		0.982 ± 0.029 _{23m 65f}	0.975 ± 0.020 _{22m 50f}		0.965 ± 0.021 _{51m 179f}
	CCSD(T)=FULL					0.971 ± 0.031 _{30m 95f}														0.959 ± 0.016 _{29m 112f}	0.966 ± 0.019 _{47m 122f}

Methods with effective core potentials (select basis sets)
		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF	0.901 ± 0.059 _{266m 2723f}	0.898 ± 0.046 _{269m 2711f}	0.913 ± 0.059 _{268m 2727f}	0.903 ± 0.067 _{270m 2711f}	0.900 ± 0.058 _{267m 2689f}	0.900 ± 0.057 _{266m 2688f}
density functional	B3LYP	0.968 ± 0.062 _{267m 2727f}	0.966 ± 0.049 _{267m 2714f}	0.975 ± 0.092 _{269m 2731f}	0.969 ± 0.072 _{267m 2713f}	0.961 ± 0.079 _{268m 2729f}	0.961 ± 0.079 _{269m 2750f}
Moller Plesset perturbation	MP2FC	0.966 ± 0.067 _{267m 2706f}	0.949 ± 0.062 _{268m 2709f}	0.976 ± 0.115 _{269m 2688f}	0.953 ± 0.074 _{267m 2668f}	0.963 ± 0.083 _{271m 2738f}	0.965 ± 0.066 _{269m 2719f}

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.