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

Geometry Comparison

CHClCCl2 (Trichloroethylene)


distance is atom 2 (C) to atom 5 (Cl)

Experimental bond length is 1.720  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.678
PM6 1.707
composite G3 1.727
G3B3 1.742
G4 1.735
CBS-Q 1.729

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 1.775 1.796 1.733 1.785 1.727 1.727 1.727 1.728 1.728 1.724 1.719 1.735 1.732 1.725 1.733 1.725 1.721
density functional LSDA 1.778 1.780 1.720 1.776 1.716 1.716 1.716 1.714 1.714 1.707     1.718 1.707 1.718    
SVWN   1.780     1.716   1.716                    
BLYP 1.820 1.835 1.768 1.828 1.762 1.762 1.762 1.762 1.762 1.753     1.764 1.755 1.766    
B1B95 1.785 1.791 1.731 1.785 1.723 1.725 1.725 1.724 1.724 1.718     1.727 1.718 1.725    
B3LYP 1.801 1.812 1.748 1.805 1.742 1.742 1.742 1.742   1.735 1.730 1.747 1.745 1.736     1.731
B3LYPultrafine         1.742   1.743             1.737   1.736  
B3PW91   1.798 1.736 1.791 1.731 1.731 1.730 1.729   1.724     1.733 1.724 1.733    
mPW1PW91   1.792   1.786 1.726 1.726 1.726 1.725 1.725 1.720     1.728   1.729    
M06-2X         1.728                        
PBEPBE   1.810     1.741 1.741 1.741 1.740 1.739 1.733 1.727   1.743 1.735      
PBEPBEultrafine         1.741                        
PBE1PBE         1.724                        
HSEh1PBE         1.725                        
TPSSh         1.729   1.729             1.725      
Moller Plesset perturbation MP2   1.828 1.744 1.817 1.725 1.725 1.724 1.724 1.724     1.733 1.734       1.717
MP2=FULL         1.723 1.723 1.723 1.723                 1.711
MP3         1.730   1.723                    
MP3=FULL         1.722   1.722                    
B2PLYP         1.735                 1.725      
B2PLYP=FULLultrafine         1.734                        
Configuration interaction CID         1.724                        
CISD         1.724                        
Quadratic configuration interaction QCISD   1.834             1.732                
Coupled Cluster CCD         1.731                        
CCSD(T)         1.735                        

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 1.791 1.738 1.788 1.738 1.783 1.790
density functional B1B95 1.799 1.741        
B3LYP 1.818 1.757 1.816 1.758 1.804 1.807
Moller Plesset perturbation MP2 1.827 1.741 1.824 1.741 1.819 1.829
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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