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

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
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
density functional LSDA 1.823 1.831 1.755 1.802 1.743 1.743 1.739 1.745 1.745 1.735     1.746 1.735 1.742    
SVWN   1.831     1.743   1.739                    
BLYP 1.871 1.895 1.810 1.859 1.793 1.792 1.788 1.797 1.797 1.785     1.796 1.786 1.791    
B1B95 1.827 1.841 1.759 1.807 1.744 1.746 1.743 1.749 1.749 1.742     1.750 1.739 1.745    
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    
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         1.748                        
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         1.746                        
TPSSh         1.762   1.760             1.756      
Moller Plesset perturbation MP2   1.894 1.777 1.849 1.751 1.745 1.741 1.748 1.748     1.755 1.758 1.748 1.758   1.740
MP2=FULL   1.895     1.749 1.743 1.739 1.747         1.756 1.743 1.756   1.733
MP3         1.744   1.748                    
MP3=FULL         1.747   1.746                    
MP4         1.757                        
B2PLYP         1.757                 1.755      
B2PLYP=FULLultrafine         1.756                        
Configuration interaction CID         1.736                        
CISD         1.737                        
Quadratic configuration interaction QCISD   1.892     1.748     1.752 1.751         1.747      
Coupled Cluster CCD         1.745                        
CCSD         1.746                        
CCSD(T)         1.752                 1.752      

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 1.797 1.746 1.795 1.747 1.791 1.800
density functional B1B95 1.821 1.763        
B3LYP 1.839 1.779 1.837 1.779 1.828 1.833
Moller Plesset perturbation MP2 1.854 1.761 1.853 1.761 1.849 1.861
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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