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

Geometry Comparison

HOBr (Hypobromous acid)


distance is atom 2 (O) to atom 3 (Br)

Experimental bond length is 1.834  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.875
PM3 1.826
PM6 1.848
composite G2 1.809
G3 1.809
G3B3 1.862
G4 1.839
CBS-Q 1.804

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
hartree fock HF 1.830 1.845 1.825 1.874 1.809 1.808 1.801 1.806 1.808 1.768 1.781 1.796 1.815 1.781 1.778 1.804 1.781 1.778
density functional LSDA 1.883 1.855 1.855 1.926 1.841 1.840 1.837 1.846 1.848 1.796   1.838 1.847 1.819   1.841 1.819  
SVWN   1.895     1.841 1.840 1.837 1.846 1.848 1.796     1.847 1.819   1.841 1.819  
BLYP 1.930 1.954 1.913 1.985 1.905 1.903 1.901 1.911 1.912 1.856   1.902 1.909 1.883        
B1B95 1.884 1.856 1.856 1.921 1.841 1.841 1.839 1.844 1.846 1.798   1.835 1.847 1.818   1.838 1.817  
B3LYP 1.899 1.914 1.880 1.946 1.869 1.867 1.863 1.872 1.873 1.821   1.863 1.873 1.845 1.841 1.864 1.844 1.841
B3LYPultrafine         1.866               1.870 1.842   1.862 1.839  
B3PW91 1.893 1.902 1.867 1.932 1.853 1.851 1.846 1.856 1.857 1.808   1.846 1.858 1.828        
mPW1PW91 1.885 1.893 1.859 1.923 1.845 1.843 1.838 1.847 1.849 1.801   1.838 1.850 1.821   1.841 1.820  
M06-2X 1.863 1.885 1.854 1.907 1.835 1.834 1.829 1.840 1.841 1.797   1.833 1.842 1.816   1.834 1.816  
PBEPBE 1.916 1.932 1.891 1.962 1.880 1.878 1.875 1.885 1.887 1.832 1.857 1.876 1.884 1.857   1.876 1.857  
PBEPBEultrafine         1.877               1.881 1.854   1.873 1.854  
PBE1PBE 1.884 1.858 1.858 1.923 1.843 1.843 1.837 1.846 1.848 1.799   1.836 1.849 1.819   1.840 1.818  
HSEh1PBE 1.886 1.895 1.861 1.926 1.847 1.845 1.840 1.850 1.851 1.802   1.840 1.852 1.822   1.843 1.822  
TPSSh   1.917 1.880 1.943 1.857 1.863 1.853 1.869         1.870 1.835   1.861 1.841  
Moller Plesset perturbation MP2 1.880 1.916 1.885 1.953 1.860 1.864 1.863 1.858 1.860 1.811   1.851 1.866 1.818 1.819 1.859 1.823 1.816
MP2=FULL 1.880 1.915 1.885 1.952 1.857 1.861 1.859 1.857 1.859 1.799   1.851 1.865 1.815 1.816 1.856 1.814 1.811
MP3         1.864   1.858                      
MP3=FULL         1.856   1.852                      
MP4 1.906 1.936     1.880       1.878     1.867 1.883 1.838   1.871 1.837  
MP4=FULL   1.936     1.877       1.877       1.881 1.835   1.868 1.827  
B2PLYP 1.889 1.913 1.880 1.949 1.867 1.865 1.862 1.866 1.868 1.817   1.858 1.870 1.832   1.863 1.837  
B2PLYP=FULL 1.889 1.913 1.880 1.949 1.866 1.864 1.861 1.866 1.868 1.814   1.858 1.869 1.836   1.862 1.834  
B2PLYP=FULLultrafine         1.864                          
Configuration interaction CID   1.906 1.870 1.939 1.849     1.839                    
CISD   1.912 1.873 1.946 1.852     1.843                    
Quadratic configuration interaction QCISD 1.911 1.931 1.891 1.968 1.871 1.869 1.865 1.863 1.865 1.812   1.853 1.873 1.824   1.859 1.820  
QCISD(T)         1.883       1.879 1.823   1.866 1.886 1.837   1.871 1.834  
Coupled Cluster CCD 1.909 1.922 1.886 1.956 1.865 1.863 1.858 1.856 1.858 1.808   1.846 1.866 1.819   1.853 1.815  
CCSD         1.870       1.864 1.809   1.851 1.872 1.823 1.814 1.858 1.819 1.810
CCSD=FULL         1.867             1.851 1.870 1.819 1.811 1.855 1.810 1.805
CCSD(T)         1.883       1.879 1.823   1.866 1.886 1.836 1.828 1.871 1.833 1.825
CCSD(T)=FULL         1.880             1.865 1.884 1.833 1.825 1.868 1.824 1.820

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 1.881   1.879   1.886 1.872
density functional B1B95 1.931          
B3LYP 1.952   1.949   1.954 1.941
Moller Plesset perturbation MP2 1.965   1.959   1.963 1.951
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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