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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.
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
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    
ROHF   0.907 0.909 0.895 0.895 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          
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 0.970 0.969      
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          
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        
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        
HSEh1PBE         0.951                                  
Moller Plesset perturbation MP2FC 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 0.950 0.959 0.953 0.953 0.953 0.953 0.950
MP2FU   0.955 0.948 0.950 0.942 0.934 0.939 0.947 0.949 0.942 0.943     0.950 0.949 0.950 0.969 0.967 0.967 0.948 0.950 0.949
MP3         0.939                                  
MP4   0.970 0.944 0.944 0.955 0.944 0.944 0.959     0.944     0.944 0.944              
B2PLYP         0.949   0.952                              
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     0.959 0.954              
QCISD(T)   0.954 0.954 0.954 0.959 0.937 0.939 0.963     0.954     0.953 0.949              
Coupled Cluster CCD   0.972 0.957 0.960 0.947 0.938 0.942 0.955     0.943     0.957 0.934              
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 0.975 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
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 MP2FC 0.966 0.949 0.976 0.953 0.963 0.965
MP2FU 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.