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

Geometry Comparison

CCl (carbon monochloride)


distance is atom 1 (C) to atom 2 (Cl)

Experimental bond length is 1.649  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.514
PM6 1.661
composite G2 1.680
G3 1.680
G3B3 1.691
G4 1.676
CBS-Q 1.683

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 1.793 1.856 1.713 1.804 1.680 1.680 1.675 1.678 1.678 1.671 1.657 1.681 1.684 1.667 1.662 1.682 1.666 1.661 1.661
ROHF   1.856 1.717   1.681 1.681 1.676 1.679         1.685 1.669          
density functional LSDA 1.800 1.806 1.696 1.778 1.669 1.669 1.660 1.658 1.658 1.651     1.668 1.642   1.660      
SVWN   1.806         1.660                        
BLYP   1.858 1.744 1.825 1.713 1.713 1.704 1.705 1.705 1.694     1.710 1.686   1.702      
B1B95 1.804 1.822 1.706 1.788 1.673 1.675 1.668 1.668 1.668 1.661     1.675 1.653   1.667      
B3LYP 1.816 1.836 1.720 1.803 1.691 1.691 1.682 1.683   1.674 1.654 1.682 1.690 1.667 1.660 1.683 1.664 1.659 1.658
B3LYPultrafine         1.691                       1.670    
B3PW91   1.825 1.709 1.790 1.680 1.680 1.672 1.672   1.665     1.679 1.658   1.674      
mPW1PW91 1.725 1.820   1.786 1.675 1.675 1.668 1.668 1.668 1.661     1.675 1.655   1.670      
M06-2X         1.677                            
PBEPBE   1.837     1.694 1.694 1.685 1.685 1.685 1.677 1.657   1.691 1.670     1.667    
PBEPBEultrafine         1.694                            
PBE1PBE         1.674                            
HSEh1PBE         1.675                            
TPSSh         1.687   1.682             1.674          
Moller Plesset perturbation MP2   1.855 1.713 1.814 1.664 1.664 1.656 1.657 1.657 1.656   1.661 1.674 1.649 1.640 1.676 1.648 1.640 1.643
MP2=FULL   1.856     1.662 1.662 1.654 1.656         1.673   1.635 1.674     1.635
MP3         1.670   1.673                        
MP3=FULL         1.672   1.667                        
MP4         1.679     1.673           1.664          
B2PLYP         1.681                 1.668          
Configuration interaction CID         1.671     1.665                      
CISD         1.674                            
Quadratic configuration interaction QCISD   1.892     1.680   1.673 1.674 1.674       1.691 1.665          
QCISD(T)               1.678                      
Coupled Cluster CCD         1.674     1.667         1.684            
CCSD         1.677     1.671                      
CCSD(T)         1.681 1.681   1.676     1.653     1.666          

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 1.694 1.797 1.692 1.805 1.811
density functional B1B95 1.799 1.694        
B3LYP 1.817 1.712 1.814 1.708 1.811 1.813
Moller Plesset perturbation MP2 1.816 1.687 1.812 1.682 1.813 1.821
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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