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IV.D.1. (XII.C.1.)

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
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
density functional LSDA 1.921 1.903 1.797 1.834 1.779 1.779 1.763 1.772 1.773 1.775     1.777 1.765 1.767    
SVWN   1.903     1.779   1.763                    
BLYP 1.968 1.970 1.859 1.889 1.830 1.830 1.807 1.824 1.824 1.828     1.826 1.814      
B1B95 1.904 1.895 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         1.776                        
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         1.777                        
TPSSh         1.787   1.782             1.781      
Moller Plesset perturbation MP2 1.878 1.918 1.790 1.848 1.761 1.760 1.749 1.762 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                        
Configuration interaction CID   1.894 1.776 1.835 1.755     1.756                  
CISD   1.898 1.778 1.836 1.756     1.757                  
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                        

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.808 1.769 1.805 1.768 1.804 1.810
density functional B1B95 1.834 1.788        
B3LYP 1.850 1.803 1.844 1.800 1.839 1.842
Moller Plesset perturbation MP2 1.841 1.773 1.837 1.772 1.836 1.845
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.