return to home page

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

Geometry Comparison

CCl2 (dichloromethylene)


distance is atom 1 (C) to atom 2 (Cl)

Experimental bond length is 1.711  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.591
PM6 1.708
composite G2 1.712
G3 1.712
G3B3 1.753
G4 1.728
CBS-Q 1.715

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 1.803 1.848 1.737 1.810 1.711 1.712 1.708 1.712 1.712 1.708 1.698 1.717 1.718 1.706 1.702 1.717 1.705 1.701
density functional LSDA 1.842 1.865 1.772 1.840 1.736 1.736 1.728 1.727 1.727 1.718     1.734 1.711   1.726    
SVWN   1.865     1.736   1.728                      
BLYP 1.881 1.915 1.825 1.890 1.787 1.787 1.780 1.781 1.781 1.770     1.785 1.765   1.777    
B1B95 1.838 1.867 1.770 1.838 1.730 1.734 1.728 1.728 1.728 1.722     1.734 1.715   1.726    
B3LYP 1.852 1.883 1.787 1.856 1.753 1.753 1.746 1.747   1.739 1.722 1.748 1.752 1.734   1.746 1.731 1.727
B3LYPultrafine         1.753   1.746             1.734     1.723  
B3PW91   1.871 1.775 1.843 1.740 1.740 1.734 1.733   1.727     1.740 1.723   1.735    
mPW1PW91   1.863 1.767 1.835 1.733 1.733 1.727 1.727 1.727 1.721     1.733 1.717   1.729    
M06-2X         1.730                          
PBEPBE   1.895     1.764 1.764 1.757 1.758 1.757 1.748 1.731   1.762 1.744     1.741  
PBEPBEultrafine         1.764                          
PBE1PBE         1.731                          
HSEh1PBE         1.733                          
TPSSh         1.737   1.733             1.725        
Moller Plesset perturbation MP2   1.895 1.765 1.860 1.718 1.718 1.712 1.714 1.714 1.715   1.720 1.731 1.712   1.733   1.707
MP2=FULL   1.895 1.765 1.861 1.716 1.716 1.710 1.712         1.729 1.705   1.731   1.699
MP3         1.722   1.718                      
MP3=FULL         1.717   1.713                      
MP4   1.936     1.739                 1.733        
B2PLYP         1.740                 1.721        
B2PLYP=FULLultrafine         1.739                          
Configuration interaction CID   1.885 1.754 1.851 1.715     1.712                    
CISD   1.893 1.757 1.857 1.717     1.714                    
Quadratic configuration interaction QCISD   1.928 1.780 1.889 1.732 1.732 1.728 1.730 1.730       1.746          
QCISD(T)         1.739                          
Coupled Cluster CCD   1.899 1.768 1.864 1.724 1.724 1.719 1.720         1.737          
CCSD         1.728                          
CCSD(T)         1.736                 1.730        

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 1.811 1.724 1.811 1.724 1.812 1.819
density functional B1B95 1.848 1.750        
B3LYP 1.867 1.769 1.864 1.767 1.861 1.863
Moller Plesset perturbation MP2 1.865 1.740 1.863 1.737 1.862 1.871
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.