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Geometry Comparison

CCl2O (Phosgene)


distance is atom 2 (C) to atom 3 (Cl)

Experimental bond length is 1.737  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.737
PM6 1.734
composite G2 1.735
G3 1.735
G3B3 1.766
G4 1.756
CBS-Q 1.739

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 aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.802 1.830 1.741 1.793 1.735 1.735 1.734 1.740 1.740 1.735 1.729 1.746 1.742 1.735 1.741 1.735 1.732   1.736
density functional BLYP 1.871 1.895 1.810 1.859 1.787 1.792 1.788 1.797 1.797 1.785     1.796 1.786 1.791        
B1B95 1.827   1.759 1.807 1.744 1.746 1.743 1.749 1.749 1.742     1.750 1.739 1.745 1.742      
B3LYP 1.845 1.864 1.779 1.829 1.766 1.766 1.762 1.770   1.761 1.752 1.772 1.770 1.760 1.767 1.760 1.756    
B3LYPultrafine         1.766   1.762             1.761   1.755      
B3PW91   1.847 1.765 1.813 1.752 1.752 1.749 1.755   1.748     1.756 1.748 1.753 1.750      
mPW1PW91   1.839   1.806 1.747 1.747 1.744 1.749 1.749 1.743     1.750 1.742 1.748        
M06-2X     1.756   1.748         1.747 1.738     1.746   1.745      
PBEPBE   1.866     1.769 1.769 1.765 1.771 1.771 1.762 1.755   1.772 1.762   1.763      
PBEPBEultrafine         1.769                            
PBE1PBE         1.745                            
HSEh1PBE   1.839     1.746   1.743             1.742          
TPSSh         1.762   1.760     1.757       1.756          
wB97X-D     1.764   1.754   1.752   1.755     1.757 1.752 1.749   1.749      
B97D3   1.877     1.772   1.769   1.775   1.757 1.778   1.765   1.765     1.765
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 aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1.894 1.777 1.849 1.751 1.745 1.741 1.752 1.748 1.748   1.755 1.758 1.743 1.758 1.747 1.740    
MP2=FULL   1.895     1.749 1.743 1.739 1.747   1.741     1.756 1.743 1.756 1.740 1.733    
MP3         1.744   1.748                        
MP3=FULL         1.747   1.746                        
MP4         1.757                            
B2PLYP         1.759         1.755       1.755   1.753      
B2PLYP=FULLultrafine         1.756               1.764 1.752   1.751   1.748  
Configuration interaction CID         1.736                            
CISD         1.737                            
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 aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.892     1.753     1.752 1.751 1.750       1.750   1.749      
Coupled Cluster CCD         1.750                            
CCSD         1.751         1.748       1.748   1.747      
CCSD=FULL         1.750         1.742       1.743   1.740      
CCSD(T)         1.752                 1.752          
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 aug-cc-pCVTZ 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 1.797 1.746 1.795 1.747 1.791 1.800     1.730
density functional B1B95 1.821 1.763              
B3LYP 1.839 1.779 1.837 1.779 1.828 1.833     1.756
PBEPBE                 1.759
Moller Plesset perturbation MP2 1.854 1.761 1.853 1.761 1.849 1.861     1.744
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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