National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

III.B.3.a. (XIII.C.1.)

Precomputed vibrational scaling factors

The following tables list the vibrational frequency scaling factor as determined from data in the CCCBDB. For the associated uncertainty and the number of molecules and frequencies used to determine the vibrational frequency scaling factors see the page XIII.C.2.
To change the scaling factors (which are used when the CCCBDB calculates the vibrational contribution the thermochemical parameters) see page XIII.C.3.
Why scale vibrational frequencies? See section IV.C.4 Notes on vibrational scaling factors.
Click on an entry for the list of molecules used to compute the vibrational scaling factor.

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Methods with predefined basis sets

semi-empirical	AM1	0.954
	PM3	0.974
	PM6	1.062
molecular mechanics	AMBER	1.000
	DREIDING	0.936

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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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	0.817	0.906	0.903	0.903	0.899	0.903	0.904	0.904	0.909	0.906	0.909	0.906	0.909	0.908	0.910	0.908	0.911	0.910	0.909	0.910	0.916	0.913	0.913	0.912	0.905
	ROHF		0.907	0.909	0.895	0.890	0.855	0.856	0.856	0.913		0.909			0.861	0.901
density functional	LSDA	0.896	0.984	0.982	0.980	0.981	0.981	0.985	0.984	0.988	0.984			0.988	0.989	0.989		0.989	0.991		0.990
	BLYP	0.925	0.995	0.994	0.992	0.992	0.992	0.995	0.998	0.996	0.995	0.995		0.998	1.002	0.997		0.998	0.997		0.996
	B1B95	0.883	0.957	0.955	0.954	0.949	0.955	0.957	0.959	0.960	0.958			0.957	0.961	0.957		0.958	0.959		0.957
	B3LYP	0.892	0.965	0.962	0.962	0.960	0.961	0.964	0.966	0.967	0.965	0.967	0.964	0.965	0.970	0.967	0.969	0.970	0.968	0.969	0.965			0.972
	B3LYPultrafine	0.892	0.965	0.962	0.962	0.958	0.961	0.963	0.966	0.967	0.965		0.970	0.963	0.970	0.967		0.970	0.968
	B3PW91	0.885	0.961	0.959	0.958	0.957	0.958	0.960	0.963	0.963	0.961	0.957		0.964	0.965	0.962		0.965	0.965		0.964
	mPW1PW91	0.879	0.955	0.950	0.947	0.948	0.952	0.952	0.954	0.957	0.955			0.954	0.958	0.959		0.958	0.958		0.958
	M06-2X		0.959	0.947		0.947	0.950	0.952			0.952			0.946		0.955			0.956
	PBEPBE	0.914	0.991	0.954	0.986	0.986	0.986	0.989	0.990	0.991	0.990	0.992	0.990	0.989	0.994	0.993		0.994	0.994		0.993			0.995
	PBEPBEultrafine	0.914	0.991	0.954	0.986	0.984	0.986	0.989	0.990	0.991	0.990		0.990	0.989	0.994	0.993		0.994	0.989
	PBE1PBE	0.882	0.960	0.960	0.956	0.950	0.953	0.955	0.959	0.959	0.957			0.960	0.962	0.961		0.962	0.962
	HSEh1PBE	0.883	0.963	0.960	0.957	0.951	0.954	0.955	0.960	0.960	0.958			0.960	0.962	0.961		0.962	0.962
	TPSSh		0.969	0.966	0.962	0.959	0.959	0.963	0.963		0.965			0.964	0.972	0.968		0.967	0.965
	wB97X-D			0.948		0.949		0.952		0.957				0.955	0.953	0.956		0.957	0.957
	B97D3		0.983			0.980		0.983		0.986		0.987		0.986	0.992	0.986			0.985
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	0.872	0.955	0.951	0.957	0.943	0.937	0.941	0.950	0.950	0.945	0.943	0.950	0.948	0.953	0.950	0.948	0.959	0.953	0.950	0.953	0.956	0.953	0.962
	MP2=FULL	0.889	0.955	0.948	0.950	0.942	0.934	0.939	0.947	0.949	0.940	0.943		0.953	0.950	0.949	0.957	0.969	0.951	0.956	0.948	0.955	0.951
	MP3	0.894	0.968	0.965	0.966	0.939	0.935	0.931						0.935	0.948	0.945
	MP3=FULL					0.938		0.932						0.934	0.940	0.933
	MP4		0.970	0.944	0.944	0.955	0.944	0.944	0.959	0.970		0.944		0.963	0.967	0.969		0.977	0.973
	MP4=FULL		0.979			0.962				0.962				0.966	0.965	0.963		0.975	0.969
	B2PLYP					0.949		0.952			0.955			0.954	0.958	0.959	0.957		0.961
	B2PLYP=FULL		0.952			0.948		0.951						0.954	0.959	0.956		0.962	0.959
	B2PLYP=FULLultrafine					0.949									0.958	0.955		0.962	0.959
Configuration interaction	CID		0.932	0.931	0.935	0.924	0.924	0.924	0.929			0.924			0.924	0.927
	CISD		0.941	0.934	0.938	0.926	0.918	0.922	0.925			0.922			0.922	0.930
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		0.969	0.961	0.964	0.952	0.941	0.945	0.957	0.954	0.947	0.954		0.955	0.959	0.956		0.969	0.962		0.955
	QCISD(T)		0.954	0.954	0.954	0.959	0.937	0.939	0.963			0.954		0.963	0.953	0.949		0.978	0.967
	QCISD(T)=FULL														0.959	0.957		0.970
Coupled Cluster	CCD		0.972	0.957	0.960	0.947	0.938	0.942	0.955	0.955	0.947	0.943		0.948	0.957	0.934		0.965	0.957		0.952
	CCSD		0.943	0.943	0.943	0.944	0.933	0.934	0.954		0.946	0.943		0.954	0.947	0.941	0.951	0.963	0.956	0.953
	CCSD=FULL					0.950					0.942			0.948		0.948			0.951
	CCSD(T)		0.991	0.943	0.943	0.962	0.949	0.960	0.963	0.965		0.987		0.963	0.979	0.975	0.970	0.963	0.970	0.961	0.965	0.971	0.966
	CCSD(T)=FULL					0.971								0.956	0.963	0.958	0.966	0.971	0.964	0.958	0.959	0.969	0.966
		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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	Sadlej_pVTZ	daug-cc-pVDZ	daug-cc-pVTZ

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Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	0.901	0.898	0.913	0.903	0.900	0.900			0.906
	ROHF	0.909	0.909	0.909	0.909	0.909	0.909
density functional	BLYP	0.995	0.995	0.995	0.995	0.995	0.995
	B1B95	0.958	0.957
	B3LYP	0.968	0.966	0.975	0.969	0.961	0.961			0.963
	B3LYPultrafine	0.968	0.966	0.975	0.969	0.961	0.961
	B3PW91	0.957	0.957	0.957	0.957	0.957	0.957
	mPW1PW91	0.950	0.950	0.950	0.950	0.950	0.950
	PBEPBE									0.988
	wB97X-D									0.955
	B97D3									0.986
Moller Plesset perturbation	MP2	0.966	0.949	0.976	0.953	0.963	0.965			0.952
	MP2=FULL	0.943	0.943	0.943	0.943	0.943	0.943
	MP4	0.944	0.944	0.944	0.944	0.944	0.944
Configuration interaction	CID	0.924	0.924	0.924	0.924	0.924	0.924
	CISD	0.922	0.922	0.922	0.922	0.922	0.922
Quadratic configuration interaction	QCISD	0.954	0.954	0.954	0.954	0.954	0.954
	QCISD(T)	0.954	0.954	0.954	0.954	0.954	0.954
Coupled Cluster	CCD	0.943	0.943	0.943	0.943	0.943	0.943
	CCSD	0.943	0.943	0.943	0.943	0.943	0.943	0.954
	CCSD(T)	0.943	0.943	0.943	0.943	0.943	0.943

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Counterpoise corrected calculations (select 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,2pd)	cc-pVDZ	cc-pVTZ	aug-cc-pVDZ	aug-cc-pVTZ
hartree fock	HF_cp_opt	0.817	0.906	0.903	0.903	0.899	0.903	0.904	0.904	0.909	0.906	0.910	0.908	0.910	0.911	0.910
density functional	B3LYP_cp_opt	0.892	0.965	0.962	0.962	0.960	0.961	0.964	0.966	0.967	0.965	0.970	0.970	0.965	0.970	0.970
	B3LYPultrafine_cp_opt		0.965			0.958		0.964				0.970				0.970
	PBEPBE_cp_opt	0.914	0.991	0.954	0.986	0.986	0.986	0.989	0.990	0.991	0.990	0.990	0.994	0.993	0.994	0.990
	PBEPBEultrafine_cp_opt	0.914	0.991	0.954	0.986	0.986	0.986	0.989	0.990	0.991	0.990	0.990	0.994	0.993	0.994	0.990
Moller Plesset perturbation	MP2_cp_opt	0.872	0.955	0.951	0.957	0.943	0.937	0.941	0.950	0.950	0.945	0.950	0.953	0.950	0.959	0.950
Coupled Cluster	CCSD(T)_cp_opt					0.962	0.949	0.960	0.963				0.979	0.975

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.