Geometry Comparison
BrCl- (bromine chloride anion)
distance is atom 1 (Br) to atom 2 (Cl)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
2.260 |
| PM3 |
2.506 |
| PM6 |
2.479 |
| composite |
G2 |
2.796 |
| CBS-Q |
2.796 |
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) |
TZVP |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| hartree fock |
HF |
2.667 |
2.832 |
2.777 |
2.821 |
2.796 |
2.796 |
2.796 |
2.816 |
2.816 |
2.771 |
2.793 |
2.789 |
2.775 |
2.796 |
2.771 |
| ROHF |
|
|
|
|
2.794 |
|
|
|
|
|
|
|
|
|
|
| density functional |
LSDA |
2.696 |
2.719 |
2.719 |
2.799 |
2.743 |
2.743 |
2.734 |
2.759 |
2.759 |
2.702 |
|
2.749 |
2.717 |
2.724 |
2.699 |
| SVWN |
|
2.803 |
|
|
2.743 |
|
2.734 |
|
|
|
|
|
|
|
|
| BLYP |
2.811 |
2.976 |
2.893 |
2.963 |
2.943 |
2.943 |
2.930 |
2.959 |
2.959 |
2.896 |
|
2.949 |
2.930 |
|
|
| B1B95 |
2.727 |
2.777 |
2.777 |
2.847 |
2.810 |
2.810 |
2.805 |
2.826 |
2.826 |
2.773 |
|
2.814 |
2.788 |
2.800 |
2.772 |
| B3LYP |
2.752 |
2.897 |
2.824 |
2.890 |
2.861 |
2.861 |
2.855 |
2.877 |
2.877 |
2.823 |
2.866 |
2.863 |
2.845 |
2.850 |
2.830 |
| B3LYPultrafine |
|
|
|
|
2.863 |
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.738 |
2.860 |
2.785 |
2.855 |
2.817 |
2.817 |
2.810 |
2.830 |
2.830 |
2.779 |
|
2.820 |
2.792 |
|
|
| mPW1PW91 |
2.720 |
2.840 |
2.767 |
2.837 |
2.796 |
2.796 |
2.790 |
2.810 |
2.810 |
2.759 |
|
2.799 |
2.771 |
|
|
| M06-2X |
|
|
|
|
2.762 |
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.775 |
2.899 |
2.818 |
2.894 |
2.858 |
2.858 |
2.849 |
2.872 |
2.872 |
2.814 |
|
2.862 |
2.832 |
|
|
| HSEh1PBE |
|
|
|
|
2.799 |
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
2.667 |
2.844 |
2.720 |
2.845 |
2.743 |
2.743 |
2.748 |
2.762 |
2.762 |
2.707 |
2.742 |
2.754 |
2.695 |
2.755 |
2.684 |
| MP2FU |
2.667 |
2.844 |
2.719 |
2.844 |
2.739 |
2.739 |
2.742 |
2.757 |
2.757 |
2.697 |
|
2.753 |
2.686 |
|
|
| MP3 |
|
|
|
|
2.755 |
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.846 |
|
|
2.758 |
|
|
|
2.782 |
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.804 |
|
2.804 |
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.841 |
2.736 |
2.841 |
2.759 |
|
|
2.777 |
|
|
|
|
|
|
|
| CISD |
|
2.846 |
2.739 |
2.844 |
2.762 |
|
|
2.781 |
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.851 |
2.745 |
2.848 |
2.769 |
2.769 |
2.776 |
2.791 |
2.791 |
2.733 |
|
2.770 |
2.727 |
|
|
| QCISD(T) |
|
|
|
|
2.769 |
|
|
|
|
|
|
2.768 |
2.723 |
2.783 |
2.717 |
| Coupled Cluster |
CCD |
|
2.843 |
2.733 |
2.844 |
2.758 |
2.758 |
2.765 |
2.778 |
2.778 |
2.728 |
|
2.767 |
2.724 |
2.776 |
2.714 |
| CCSD |
|
|
|
|
2.770 |
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
2.768 |
2.723 |
2.783 |
2.717 |
| CCSD(T)=FULL |
|
|
|
|
2.766 |
|
|
|
|
|
|
|
|
|
|
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 |
2.854 |
|
2.848 |
|
2.836 |
2.845 |
| density functional |
B3LYP |
2.931 |
|
2.929 |
|
2.924 |
2.917 |
| Moller Plesset perturbation |
MP2FC |
2.886 |
|
2.878 |
|
2.852 |
2.848 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
