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

Geometry Comparison

HOCl (hypochlorous acid)


distance is atom 1 (O) to atom 3 (Cl)

Experimental bond length is 1.691  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.707
PM6 1.693
composite G2 1.670
G3 1.670
G3B3 1.728
G4 1.691
CBS-Q 1.669

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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.737 1.767 1.700 1.772 1.684 1.668 1.667 1.671 1.673 1.654 1.644 1.670 1.680 1.652 1.646 1.675 1.651 1.646 1.669 1.645 1.678  
density functional LSDA 1.797 1.818 1.743 1.823 1.703 1.702 1.703 1.712 1.714 1.681     1.711 1.686   1.708     1.696   1.708 1.678
SVWN   1.818     1.702   1.702                              
BLYP 1.837 1.872 1.806 1.879 1.766 1.765 1.766 1.778 1.780 1.743     1.773 1.747   1.768     1.760   1.771 1.740
B1B95 1.792 1.815 1.744 1.821 1.702 1.705 1.704 1.713 1.715 1.688     1.715 1.685   1.706     1.698   1.708 1.677
B3LYP 1.806 1.834 1.767 1.840 1.728 1.727 1.727 1.736   1.708 1.700 1.731 1.736 1.710 1.705 1.731 1.709 1.704 1.723 1.702 1.734 1.702
B3LYPultrafine         1.728   1.727             1.716     1.694          
B3PW91   1.821 1.750 1.826 1.711 1.710 1.709 1.719   1.693     1.721 1.694   1.715     1.707   1.718 1.687
mPW1PW91   1.812   1.818 1.703 1.702 1.702 1.710 1.712 1.686     1.713 1.687   1.708     1.700   1.710 1.680
M06-2X         1.696                           1.692 1.673 1.702 1.674
PBEPBE   1.850     1.738 1.737 1.738 1.749 1.750 1.717 1.710   1.745 1.720     1.720   1.732 1.712 1.743 1.712
PBEPBEultrafine         1.733   1.737                              
PBE1PBE         1.702                                  
HSEh1PBE         1.704                           1.700 1.679 1.711 1.680
TPSSh         1.704   1.704             1.692                
Moller Plesset perturbation MP2   1.842 1.766 1.855 1.700 1.717 1.721 1.718 1.719     1.718 1.729 1.684   1.732 1.697   1.718 1.689 1.727 1.690
MP2=FULL   1.842     1.698 1.714 1.715 1.716         1.729 1.682   1.730     1.717 1.686 1.726 1.687
MP3         1.716   1.699                         1.686    
MP3=FULL         1.698   1.698                              
MP4         1.732     1.737           1.711         1.734 1.704 1.744 1.703
B2PLYP         1.723                 1.690                
B2PLYP=FULLultrafine         1.724                                  
Configuration interaction CID         1.704     1.701                            
CISD   1.838     1.707 1.705                                
Quadratic configuration interaction QCISD   1.861     1.723   1.722 1.724 1.725       1.736 1.696         1.724 1.689 1.733 1.689
QCISD(T)         1.735     1.738                     1.737 1.689 1.747 1.702
Coupled Cluster CCD         1.717     1.716         1.730           1.718 1.685 1.726 1.684
CCSD         1.723     1.723                            
CCSD(T)   1.871     1.735 1.733 1.735 1.737 1.739         1.709         1.737 1.702 1.747 1.702
CCSD(T)=FULL                                     1.736 1.698 1.745 1.698

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 1.772 1.675 1.770 1.676 1.769 1.773
density functional B1B95 1.821 1.712        
B3LYP 1.843 1.736 1.840 1.736 1.838 1.840
Moller Plesset perturbation MP2 1.856 1.731 1.852 1.730 1.849 1.855
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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