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

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
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
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    
SVWN   1.897     1.780   1.768                      
BLYP 1.921 1.961 1.863 1.904 1.832 1.832 1.819 1.828 1.829 1.827     1.829 1.818        
B1B95 1.868 1.897 1.802 1.847   1.782 1.772 1.779 1.780 1.778     1.781 1.772   1.774    
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        
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         1.783                          
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         1.782                          
TPSSh         1.794   1.790             1.787        
Moller Plesset perturbation MP2 1.852 1.920 1.806 1.868 1.776 1.768 1.760 1.771 1.769 1.775   1.777 1.781 1.773   1.780   1.765
MP2=FULL 1.852 1.921 1.806 1.868 1.775 1.766 1.759 1.769 1.767 1.767     1.779 1.768       1.759
MP3             1.775                      
MP3=FULL         1.776   1.772                      
MP4   1.937     1.779       1.778                  
B2PLYP         1.788                 1.783        
B2PLYP=FULLultrafine         1.787                          
Configuration interaction CID   1.906 1.798 1.858 1.766     1.768                    
CISD   1.912 1.800 1.862 1.768     1.769                    
Quadratic configuration interaction QCISD   1.930 1.811 1.877 1.775 1.774 1.767 1.777 1.775 1.780     1.786          
QCISD(T)         1.779                          
Coupled Cluster CCD   1.918 1.806 1.869 1.771 1.770 1.764 1.773 1.771 1.777     1.782          
CCSD         1.774                          
CCSD(T)         1.778                          

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