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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 daug-cc-pVTZ
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 1.725
density functional BLYP 1.820 1.835 1.768 1.828 1.749 1.762 1.762 1.762 1.762 1.753     1.764 1.755 1.766      
B1B95 1.785   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   1.729 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     1.734   1.728           1.717              
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   1.792     1.725   1.725             1.720        
TPSSh         1.729   1.729     1.724       1.725        
wB97X-D     1.730   1.725   1.725   1.725     1.729 1.725 1.721   1.721    
B97D3   1.785     1.735   1.735   1.734   1.724 1.747   1.730   1.735   1.735
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.828 1.744 1.817 1.720 1.725 1.724 1.719 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               1.739 1.729   1.728    
Configuration interaction CID         1.724                          
CISD         1.724                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.834             1.732                  
Coupled Cluster CCD         1.731                          
CCSD(T)         1.735                          
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.791 1.738 1.788 1.738 1.783 1.790     1.714
density functional B1B95 1.799 1.741              
B3LYP 1.818 1.757 1.816 1.758 1.804 1.807     1.725
PBEPBE                 1.725
Moller Plesset perturbation MP2 1.827 1.741 1.824 1.741 1.819 1.829     1.714
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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