Geometry Comparison
HOBr (Hypobromous acid)
distance is atom 2 (O) to atom 3 (Br)
Experimental bond length is 1.834 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
1.826 |
| PM6 |
1.848 |
| composite |
G2 |
1.809 |
| 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 |
1.802 |
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 |
1.892 |
1.895 |
1.855 |
1.926 |
1.841 |
1.840 |
1.837 |
1.846 |
1.848 |
1.796 |
|
|
1.847 |
1.820 |
|
1.841 |
|
|
| SVWN |
|
1.895 |
|
|
1.841 |
|
1.837 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.930 |
1.954 |
1.913 |
1.985 |
1.905 |
1.903 |
1.901 |
1.911 |
1.912 |
1.856 |
|
|
1.909 |
1.883 |
|
|
|
|
| B1B95 |
|
|
|
|
|
|
1.839 |
|
|
|
|
|
|
|
|
|
|
|
| B3LYP |
1.899 |
|
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 |
| B3PW91 |
1.893 |
1.902 |
1.867 |
1.932 |
1.853 |
1.851 |
1.846 |
1.856 |
1.857 |
1.808 |
|
|
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 |
|
|
1.850 |
1.821 |
|
|
|
|
| M06-2X |
|
|
|
|
1.835 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.916 |
1.932 |
1.891 |
1.962 |
1.880 |
1.878 |
1.875 |
1.885 |
1.887 |
1.832 |
1.857 |
|
1.884 |
1.857 |
|
|
1.856 |
|
| PBEPBEultrafine |
|
|
|
|
1.877 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.847 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.880 |
1.916 |
1.885 |
1.953 |
1.866 |
1.864 |
1.862 |
1.858 |
1.860 |
1.811 |
|
1.851 |
1.866 |
1.825 |
|
1.859 |
1.823 |
|
| MP2FU |
1.880 |
1.915 |
1.885 |
1.952 |
1.863 |
1.861 |
1.859 |
1.857 |
1.859 |
1.799 |
|
|
1.865 |
1.821 |
|
1.857 |
|
|
| MP3 |
|
|
|
|
1.864 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
1.906 |
1.936 |
|
|
1.880 |
|
|
|
|
|
|
|
|
1.838 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.867 |
|
1.862 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.906 |
|
|
1.849 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
1.912 |
|
|
1.852 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
1.911 |
1.931 |
|
1.968 |
1.871 |
1.869 |
1.865 |
1.863 |
1.865 |
1.812 |
|
|
1.873 |
1.824 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.883 |
|
|
|
1.879 |
1.823 |
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
1.909 |
1.922 |
|
1.956 |
1.865 |
1.863 |
1.858 |
1.856 |
1.858 |
1.808 |
|
|
1.866 |
1.819 |
|
|
|
|
| CCSD |
|
|
|
|
1.870 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.883 |
|
|
|
1.879 |
1.823 |
|
|
|
|
|
|
|
|
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 |
MP2FC |
1.965 |
|
1.959 |
|
1.963 |
1.951 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
