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Geometry Comparison

CHF2Cl (difluorochloromethane)


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

Experimental bond length is 1.747  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.822
PM6 1.790
composite G3 1.759
G3B3 1.796
G4 1.787
CBS-Q 1.762

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.842 1.868 1.762 1.812 1.759 1.759 1.755 1.761 1.761 1.767 1.757 1.771 1.764 1.764 1.763 1.764 1.760 1.763
density functional BLYP 1.968 1.970 1.859 1.889 1.811 1.830 1.807 1.824 1.824 1.828     1.826 1.814        
B1B95 1.904   1.790 1.832   1.777 1.764 1.773 1.773 1.777     1.776 1.767 1.766      
B3LYP 1.923 1.923 1.814 1.853 1.798 1.797 1.783 1.793 1.794 1.798   1.794 1.797 1.788 1.788 1.785 1.782  
B3LYPultrafine         1.797   1.782             1.787   1.784    
B3PW91 1.911 1.906 1.800 1.839 1.784 1.784 1.772 1.780 1.780 1.785     1.784 1.777        
mPW1PW91 1.900 1.896 1.790 1.832 1.778 1.778 1.766 1.774 1.774 1.779     1.778 1.772        
M06-2X     1.783   1.776           1.762              
PBEPBE 1.944 1.939 1.830 1.864 1.805 1.806 1.787 1.800 1.800 1.804     1.803 1.791   1.789    
PBEPBEultrafine         1.806                          
PBE1PBE         1.776                          
HSEh1PBE   1.896     1.777   1.765             1.770        
TPSSh         1.787   1.782     1.783       1.781        
wB97X-D     1.791   1.778   1.774   1.776     1.780 1.774 1.773   1.773    
B97D3   1.863     1.798   1.793   1.795   1.785 1.806   1.791   1.793   1.793
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 1.878 1.918 1.790 1.848 1.767 1.760 1.749 1.766 1.762 1.770   1.769 1.774 1.763 1.768   1.759  
MP2=FULL 1.878 1.919 1.790 1.848 1.759 1.758 1.748 1.761 1.760 1.762     1.773 1.758     1.753  
MP3             1.765                      
MP3=FULL         1.765   1.761                      
MP4   1.935     1.769       1.770                  
B2PLYP         1.779                 1.775        
B2PLYP=FULLultrafine         1.779               1.784 1.774   1.771    
Configuration interaction CID   1.894 1.776 1.835 1.755     1.756                    
CISD   1.898 1.778 1.836 1.756     1.757                    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.922 1.793 1.855 1.765 1.764 1.755 1.766 1.766 1.773                
QCISD(T)         1.768                          
Coupled Cluster CCD   1.911 1.788 1.849 1.761 1.761 1.753 1.763 1.762 1.770                
CCSD         1.763                          
CCSD(T)         1.768                          
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 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 1.808 1.769 1.805 1.768 1.804 1.810     1.753
density functional B1B95 1.834 1.788              
B3LYP 1.850 1.803 1.844 1.800 1.839 1.842     1.779
PBEPBE                 1.785
Moller Plesset perturbation MP2 1.841 1.773 1.837 1.772 1.836 1.845     1.761
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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