return to home page

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.
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
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     0.913
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       0.989 0.989   0.989 1.011   0.990      
SVWN   0.982     0.981   0.985                                
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       0.961 0.957   0.958            
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 0.964 0.966 0.967 0.965   0.970   0.970 0.965   0.970 0.970          
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     0.964      
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            
M06-2X         0.947                                    
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 0.990         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         0.951                                    
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 0.953 0.950 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 0.967 0.956 0.948 0.950 0.949  
MP3         0.939                                    
MP4   0.970 0.944 0.944 0.955 0.944 0.944 0.959 0.970   0.944     0.967 0.969                
B2PLYP         0.949   0.952                                
B2PLYP=FULL   0.952     0.948   0.951                                
Configuration interaction CID   0.932 0.931 0.935 0.924 0.924 0.924 0.929     0.924     0.924 0.927                
CISD   0.939 0.934 0.938 0.926 0.918 0.922 0.925     0.922     0.922 0.930                
Quadratic configuration interaction QCISD   0.969 0.961 0.964 0.952 0.941 0.945 0.957 0.954 0.954 0.954     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     0.957 0.934   0.965 0.957          
CCSD   0.943 0.943 0.943 0.944 0.933 0.934 0.954     0.943     0.947 0.941                
CCSD(T)   0.943 0.943 0.943 0.962 0.949 0.960 0.963     0.987     0.979 0.975 0.970 0.982 0.975 0.975 0.965 0.979 0.975  
CCSD(T)=FULL         0.971                 0.979 0.975 0.975   0.958 0.958 0.959 0.979 0.966  
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          
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.