National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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.
Methods with predefined basis sets
semi-empirical AM1 0.954
PM3 0.974
PM6 1.062
molecular mechanics AMBER 1.000
DREIDING 0.936

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
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   0.909 0.908 0.910 0.908 0.911 0.910 0.909 0.910 0.916 0.913 0.913
ROHF   0.907 0.909 0.895 0.907 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 0.984 0.984 0.988 0.984     0.988 0.989 0.989   0.989 1.011   0.990      
SVWN   0.982     0.981 0.984 0.985 0.990 0.990 0.985     0.989 0.992 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     1.002 0.997   0.998     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 0.970 0.965 0.970 0.965 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   0.970 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     0.965 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       0.958 0.959   0.958     0.958      
M06-2X         0.947         0.952         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   0.994 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   0.994 0.993   0.994 0.990          
PBE1PBE         0.950                                    
HSEh1PBE   0.963     0.951 0.954 0.955 0.960           0.962 0.961                
TPSSh         0.959   0.963     0.965         0.968                
wB97X-D     0.948   0.949       0.957           0.956     0.957          
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
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 0.962 0.959 0.953 0.963 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 0.942 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             0.948 0.945                
MP3=FULL         0.938   0.932                                
MP4   0.970 0.944 0.944 0.955 0.944 0.944 0.959 0.970   0.944     0.967 0.969   0.977 0.973          
MP4=FULL   0.979     0.962               0.966 0.965 0.963   0.975 0.969          
B2PLYP         0.949   0.952     0.955         0.959     0.961          
B2PLYP=FULL   0.952     0.948   0.951                                
B2PLYP=FULLultrafine         0.949                                    
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
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     0.953 0.949   0.978 0.973          
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          
CCSD   0.943 0.943 0.943 0.944 0.933 0.934 0.954   0.946 0.943     0.947 0.941     0.956          
CCSD=FULL         0.950         0.942         0.948     0.951          
CCSD(T)   0.991 0.943 0.943 0.962 0.949 0.960 0.963 0.965   0.987     0.979 0.975 0.970 0.963 0.970 0.975 0.965 0.971 0.966  
CCSD(T)=FULL         0.971                 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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.901 0.898 0.913 0.903 0.900 0.900
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
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
Moller Plesset perturbation MP2 0.966 0.949 0.976 0.953 0.963 0.965
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
CCSD(T) 0.943 0.943 0.943 0.943 0.943 0.943

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.