return to home page

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

Geometry Comparison

HOCl (hypochlorous acid)


distance is atom 1 (O) to atom 2 (H)

Experimental bond length is 0.964  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 0.946
PM6 1.005
composite G2 0.951
G3 0.951
G3B3 0.976
G4 0.966
CBS-Q 0.946

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 1.001 0.975 0.973 0.958 0.951 0.947 0.948 0.943 0.944 0.944 0.943 0.945 0.950 0.943 0.942 0.947 0.944 0.942 0.950 0.943 0.950  
density functional LSDA 1.044 1.018 1.016 1.000 0.984 0.981 0.982 0.979 0.977 0.977     0.984 0.977   0.981     0.984   0.984 0.977
SVWN   1.018     0.984   0.982                              
BLYP 1.057 1.024 1.022 1.005 0.988 0.984 0.984 0.982 0.979 0.980     0.987 0.978   0.983     0.987   0.987 0.978
B1B95 1.035 1.004 1.001 0.986 0.970 0.968 0.968 0.966 0.964 0.965     0.971 0.962   0.966     0.970   0.970 0.962
B3LYP 1.040 1.008 1.006 0.990 0.976 0.972 0.972 0.969   0.968 0.967 0.969 0.975 0.967 0.966 0.971 0.967 0.966 0.975 0.967 0.975 0.967
B3LYPultrafine         0.976   0.972             0.968     0.966          
B3PW91   1.005 1.003 0.987 0.973 0.970 0.970 0.967   0.966     0.973 0.965   0.970     0.973   0.973 0.965
mPW1PW91   1.002   0.984 0.971 0.967 0.968 0.965 0.963 0.964     0.971 0.963   0.967     0.970   0.971 0.963
M06-2X         0.972                           0.971 0.964 0.971 0.964
PBEPBE   1.021     0.985 0.981 0.981 0.979 0.978 0.977 0.976   0.985 0.976     0.977   0.985 0.976 0.985 0.977
PBEPBEultrafine         0.984   0.981                              
PBE1PBE         0.972                                  
HSEh1PBE         0.972                           0.971 0.964 0.971 0.964
TPSSh         0.975   0.973             0.968                
Moller Plesset perturbation MP2   1.006 1.004 0.992 0.976 0.970 0.973 0.965 0.964     0.968 0.973 0.965   0.974 0.969   0.973 0.966 0.973 0.967
MP2=FULL   1.006     0.976 0.970 0.971 0.965         0.973 0.964   0.973     0.973 0.965 0.973 0.965
MP3         0.973   0.964                         0.959    
MP3=FULL         0.972   0.964                              
MP4         0.979     0.967           0.967         0.974 0.967 0.974 0.967
B2PLYP         0.975                 0.964                
B2PLYP=FULLultrafine         0.975                                  
Configuration interaction CID         0.970     0.957                            
CISD   1.000     0.970 0.962                                
Quadratic configuration interaction QCISD   1.007     0.977   0.969 0.964 0.962       0.971 0.962         0.971 0.962 0.971 0.962
QCISD(T)         0.979     0.966                     0.973 0.962 0.974 0.965
Coupled Cluster CCD         0.976     0.962         0.970           0.970 0.961 0.970 0.961
CCSD         0.977     0.963                            
CCSD(T)   1.010     0.979 0.970 0.971 0.967 0.964         0.965         0.973 0.965 0.973 0.965
CCSD(T)=FULL                                     0.973 0.964 0.973 0.964

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 0.964 0.954 0.960 0.951 0.961 0.960
density functional B1B95 0.991 0.975        
B3LYP 0.996 0.980 0.991 0.976 0.993 0.992
Moller Plesset perturbation MP2 1.000 0.984 0.995 0.980 0.997 0.997
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.