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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 AM1 1.619
PM3 1.514
PM6 1.661
composite G2 1.680
G3 1.680
G3B3 1.691
G3MP2 1.680
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 daug-cc-pVTZ
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 1.666
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        
BLYP   1.858 1.744 1.825 1.700 1.713 1.704 1.705 1.705 1.694     1.710 1.686   1.702        
B1B95 1.804   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 1.683 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 1.672 1.665     1.679 1.658   1.674        
mPW1PW91 1.725 1.820 1.704 1.786 1.675 1.675 1.668 1.668 1.668 1.661     1.675 1.655   1.670        
M06-2X     1.712   1.677           1.646                  
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   1.821     1.675   1.668             1.655            
TPSSh         1.687   1.682     1.678       1.674            
wB97X-D     1.696   1.679   1.674   1.674     1.675 1.674 1.666     1.665      
B97D3   1.767     1.690   1.685   1.685   1.667 1.688   1.675     1.669     1.669
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.855 1.713 1.814 1.669 1.664 1.656 1.664 1.657 1.656   1.661 1.674 1.649 1.640 1.676 1.648 1.640 1.643  
MP2=FULL 1.786 1.856     1.662 1.662 1.654 1.656 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   1.673             1.668            
B2PLYP=FULL   1.766     1.681   1.675                          
B2PLYP=FULLultrafine         1.680               1.684 1.659     1.656      
Configuration interaction CID         1.671     1.665                        
CISD         1.674                              
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 daug-cc-pVTZ
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            
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 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 1.694 1.797 1.692 1.805 1.811     1.667
density functional B1B95 1.799 1.694              
B3LYP 1.817 1.712 1.814 1.708 1.811 1.813     1.666
PBEPBE                 1.668
Moller Plesset perturbation MP2 1.816 1.687 1.812 1.682 1.813 1.821     1.654
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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