Geometry Comparison
BrF5 (bromine pentafluoride)
distance is atom 1 (Br) to atom 3 (F)
Experimental bond length is 1.774 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 |
AM1 |
1.799 |
| PM3 |
1.766 |
| PM6 |
1.754 |
| composite |
G2 |
1.738 |
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 |
aug-cc-pVDZ |
| hartree fock |
HF |
|
1.757 |
1.733 |
1.816 |
1.738 |
1.738 |
1.745 |
1.746 |
1.746 |
1.700 |
1.714 |
1.729 |
1.747 |
1.711 |
1.741 |
| density functional |
LSDA |
1.915 |
1.839 |
1.773 |
1.887 |
1.790 |
1.790 |
1.808 |
1.805 |
1.805 |
1.751 |
|
|
1.797 |
1.776 |
1.802 |
| SVWN |
|
1.808 |
|
|
1.790 |
|
1.801 |
|
|
|
|
|
|
|
|
| BLYP |
|
1.904 |
1.826 |
1.950 |
1.845 |
1.845 |
1.866 |
1.861 |
1.861 |
1.804 |
|
|
|
1.834 |
1.859 |
| B1B95 |
|
1.823 |
1.769 |
1.878 |
1.784 |
1.784 |
1.798 |
1.798 |
1.798 |
1.746 |
|
|
1.792 |
1.767 |
1.793 |
| B3LYP |
|
1.843 |
1.788 |
1.897 |
1.805 |
1.805 |
1.821 |
1.818 |
1.818 |
1.766 |
|
1.804 |
1.811 |
1.789 |
1.816 |
| B3PW91 |
|
1.834 |
1.780 |
1.888 |
1.795 |
1.795 |
1.808 |
1.807 |
1.807 |
1.756 |
|
|
1.801 |
1.777 |
1.803 |
| mPW1PW91 |
|
1.822 |
1.772 |
1.877 |
1.786 |
1.786 |
1.799 |
1.798 |
1.798 |
1.748 |
|
|
1.792 |
1.767 |
1.794 |
| M06-2X |
|
|
|
|
1.773 |
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.883 |
1.808 |
1.931 |
1.826 |
1.826 |
1.844 |
1.841 |
1.841 |
1.786 |
|
|
1.832 |
1.812 |
1.838 |
| HSEh1PBE |
|
|
|
|
1.789 |
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.822 |
1.775 |
1.905 |
1.792 |
1.792 |
1.812 |
1.802 |
1.802 |
1.748 |
|
1.791 |
1.798 |
1.762 |
1.803 |
| MP2FU |
|
1.822 |
1.775 |
1.904 |
1.788 |
1.788 |
1.808 |
1.803 |
1.803 |
|
|
|
1.797 |
|
|
| MP3 |
|
|
|
|
1.777 |
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.842 |
|
|
1.803 |
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.797 |
|
1.805 |
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.783 |
1.751 |
1.848 |
1.757 |
|
|
|
|
|
|
|
|
|
|
| CISD |
|
1.785 |
1.753 |
1.849 |
1.757 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.819 |
1.775 |
1.898 |
1.785 |
1.785 |
1.801 |
|
|
|
|
|
1.793 |
|
|
| QCISD(T) |
|
|
|
|
1.795 |
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
1.808 |
1.768 |
1.882 |
1.778 |
1.778 |
1.791 |
|
|
|
|
|
1.784 |
|
|
| CCSD |
|
|
|
|
1.782 |
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.793 |
|
|
|
|
|
|
|
|
|
|
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 |
1.854 |
|
1.850 |
|
1.837 |
1.840 |
| density functional |
B1B95 |
1.908 |
|
|
|
|
|
| B3LYP |
1.927 |
|
1.924 |
|
1.916 |
1.915 |
| Moller Plesset perturbation |
MP2FC |
1.963 |
|
1.952 |
|
1.939 |
1.941 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
