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

Geometry Comparison

CH2ClCH2Cl (Ethane, 1,2-dichloro-)


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

Experimental bond length is 1.790  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.777
PM6 1.791
composite G2 1.791
G3 1.791
G3B3 1.815
G4 1.805
CBS-Q 1.794

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
hartree fock HF 1.813 1.893 1.810 1.874 1.792 1.792 1.793 1.796 1.796 1.791 1.788 1.803 1.800 1.793 1.803 1.793
density functional LSDA 1.828 1.874 1.796 1.860 1.783 1.783 1.784 1.783 1.783 1.775     1.785 1.777 1.788  
SVWN   1.874     1.782   1.783                  
BLYP 1.871 1.941 1.858 1.928 1.841 1.841 1.844 1.844 1.844 1.834     1.843 1.839 1.847  
B1B95 1.832 1.887 1.809 1.870 1.789 1.792 1.793 1.793 1.793 1.787     1.794 1.786 1.795  
B3LYP 1.848 1.911 1.831 1.896 1.815 1.815 1.816 1.817   1.811 1.806 1.823 1.818 1.812 1.821 1.812
B3LYPultrafine         1.815   1.816             1.812   1.806
B3PW91   1.893 1.815 1.878 1.798 1.799 1.800 1.800   1.793     1.801 1.795 1.804  
mPW1PW91   1.886   1.871 1.792 1.792 1.793 1.793 1.793 1.789     1.795 1.789 1.799  
M06-2X         1.791                      
PBEPBE   1.910     1.812 1.812 1.813 1.813 1.813 1.804 1.803   1.815 1.808   1.810
PBEPBEultrafine         1.812                      
PBE1PBE         1.789                      
HSEh1PBE         1.791                      
TPSSh         1.801   1.802             1.797    
Moller Plesset perturbation MP2   1.912 1.817 1.895 1.785 1.783 1.784 1.785 1.782 1.786   1.795 1.792 1.784 1.805  
MP2=FULL   1.912     1.783 1.781 1.782 1.784         1.790      
MP3         1.788   1.786                  
MP3=FULL         1.787   1.786                  
MP4         1.795                      
B2PLYP         1.802                 1.794    
B2PLYP=FULLultrafine         1.801                      
Configuration interaction CID         1.783                      
CISD         1.784                      
Quadratic configuration interaction QCISD   1.923     1.792     1.793 1.790              
Coupled Cluster CCD         1.788                      

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 1.871 1.804 1.870 1.803 1.871 1.877
density functional B1B95 1.877 1.808        
B3LYP 1.906 1.833 1.901 1.831 1.893 1.896
Moller Plesset perturbation MP2 1.899 1.805 1.898 1.804 1.895 1.906
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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