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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 Calculations; Vibrations; scale factors; scale factor uncertainties
To change the scaling factors (which are used when the CCCBDB calculates the vibrational contribution the thermochemical parameters) see page Calculations; Vibrations; Scale factors; ???.
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 daug-cc-pVDZ daug-cc-pVTZ 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 0.906 0.909 0.908 0.910 0.908 0.911 0.910 0.909 0.910 0.916 0.913 0.912 0.905 0.913
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 daug-cc-pVDZ daug-cc-pVTZ 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 0.948 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 daug-cc-pVDZ daug-cc-pVTZ 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   0.963 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 daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ

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      

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 Resources; Glossary Predefined means the basis set used is determined by the method.