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

Geometry Comparison

CHClCCl2 (Trichloroethylene)


distance is atom 2 (C) to atom 6 (Cl)

Experimental bond length is 1.712  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.673
PM6 1.698
composite G3 1.715
G3B3 1.729
G4 1.722
CBS-Q 1.718

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 1.768 1.780 1.720 1.771 1.715 1.715 1.715 1.716 1.716 1.712 1.708 1.723 1.720 1.713 1.720 1.713 1.709
density functional LSDA 1.769 1.766 1.709 1.762 1.705 1.705 1.705 1.703 1.703 1.695     1.708 1.696 1.707    
SVWN   1.766     1.705   1.705                    
BLYP 1.809 1.813 1.751 1.806 1.747 1.747 1.747 1.746 1.746 1.738     1.749 1.739 1.748    
B1B95 1.777 1.775 1.718 1.769 1.711 1.713 1.712 1.712 1.712 1.706     1.715 1.705 1.713    
B3LYP 1.792 1.794 1.733 1.787 1.729 1.729 1.729 1.729   1.721 1.716 1.733 1.732 1.722     1.718
B3LYPultrafine         1.729   1.729             1.722   1.722  
B3PW91   1.780 1.722 1.775 1.718 1.718 1.718 1.717   1.710     1.721 1.711 1.720    
mPW1PW91   1.776   1.770 1.714 1.714 1.714 1.713 1.713 1.707     1.717   1.716    
M06-2X         1.717                        
PBEPBE   1.791     1.728 1.728 1.728 1.727 1.727 1.719 1.714   1.730 1.721      
PBEPBEultrafine         1.727                        
PBE1PBE         1.712                        
HSEh1PBE         1.713                        
TPSSh         1.728   1.728             1.723      
Moller Plesset perturbation MP2   1.811 1.732 1.801 1.714 1.713 1.713 1.712 1.712     1.721 1.723       1.704
MP2=FULL         1.712 1.712 1.712 1.711                 1.698
MP3         1.719   1.722                    
MP3=FULL         1.721   1.721                    
B2PLYP         1.722                 1.723      
B2PLYP=FULLultrafine         1.722                        
Configuration interaction CID         1.713                        
CISD         1.713                        
Quadratic configuration interaction QCISD   1.817             1.721                
Coupled Cluster CCD         1.720                        
CCSD(T)         1.724                        

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 1.776 1.726 1.774 1.726 1.768 1.775
density functional B1B95 1.785 1.729        
B3LYP 1.800 1.744 1.799 1.744 1.785 1.789
Moller Plesset perturbation MP2 1.813 1.730 1.810 1.729 1.803 1.814
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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