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Geometry Comparison

CH2FCl (fluorochloromethane)


distance is atom 1 (C) to atom 3 (Cl)

Experimental bond length is 1.762  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.791
composite G2 1.772
G3 1.772
G3B3 1.802
G4 1.792
CBS-Q 1.774

Calculated bond length in Å
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.825 1.886 1.787 1.837 1.771 1.772 1.768 1.774 1.774 1.775 1.766 1.782 1.777 1.773 1.771 1.777 1.772 1.769 1.773
density functional LSDA 1.878 1.896 1.801 1.846 1.780 1.779 1.769 1.775 1.776 1.772     1.778 1.766   1.771      
BLYP 1.921 1.961 1.863 1.904 1.815 1.832 1.819 1.828 1.829 1.827     1.829 1.818          
B1B95 1.868   1.802 1.847   1.782 1.772 1.779 1.780 1.778     1.781 1.772   1.774 1.772    
B3LYP 1.886 1.923 1.825 1.870 1.802 1.802 1.793 1.800 1.801 1.800   1.802 1.802 1.793   1.798 1.792 1.788  
B3LYPultrafine         1.802   1.792             1.793     1.789    
B3PW91 1.874 1.906 1.809 1.854 1.788 1.788 1.780 1.786 1.786 1.785     1.789 1.780     1.780    
mPW1PW91 1.866 1.897 1.802 1.847 1.782 1.782 1.774 1.780 1.780 1.780     1.783 1.775          
M06-2X     1.797   1.783         1.777 1.769     1.775     1.775    
PBEPBE 1.899 1.931 1.834 1.877 1.806 1.806 1.795 1.803 1.803 1.802     1.804 1.795     1.792    
PBEPBEultrafine         1.807                            
PBE1PBE         1.781                            
HSEh1PBE   1.897     1.782   1.773             1.775          
TPSSh         1.794   1.790     1.789       1.787          
wB97X-D     1.799   1.786   1.783   1.784     1.788 1.783 1.780     1.780    
B97D3   1.866     1.802   1.798   1.799   1.789 1.810   1.794     1.799   1.799
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 1.852 1.920 1.806 1.868 1.776 1.768 1.760 1.775 1.769 1.775   1.777 1.781 1.773   1.780 1.772 1.765  
MP2=FULL 1.852 1.921 1.806 1.868 1.775 1.766 1.759 1.769 1.767 1.768     1.779 1.768     1.766 1.759  
MP3             1.775                        
MP3=FULL         1.776   1.772                        
MP4   1.937     1.779       1.778                    
B2PLYP         1.787         1.784       1.783     1.783    
B2PLYP=FULLultrafine         1.787               1.792 1.782     1.780    
Configuration interaction CID   1.906 1.798 1.858 1.766     1.768                      
CISD   1.912 1.800 1.862 1.768     1.769                      
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.930 1.811 1.877 1.780 1.774 1.767 1.777 1.775 1.779     1.786 1.777     1.776    
QCISD(T)         1.779                            
Coupled Cluster CCD   1.918 1.806 1.869 1.777 1.770 1.764 1.773 1.771 1.777     1.782            
CCSD         1.779         1.778       1.776     1.775    
CCSD=FULL         1.778         1.772       1.771     1.769    
CCSD(T)         1.778                            
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Calculated bond length in Å
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 1.832 1.782 1.829 1.781 1.829 1.834     1.768
density functional B1B95 1.851 1.795              
B3LYP 1.871 1.813 1.865 1.810 1.860 1.862     1.785
PBEPBE                 1.787
Moller Plesset perturbation MP2 1.864 1.786 1.859 1.784 1.857 1.867     1.769
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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