Geometry Comparison
BrF5 (bromine pentafluoride)
distance is atom 1 (Br) to atom 2 (F)
Experimental bond length is 1.689 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 |
1.823 |
| PM3 |
1.781 |
| PM6 |
1.757 |
| composite |
G2 |
1.683 |
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 |
|
1.713 |
1.704 |
1.784 |
1.683 |
1.683 |
1.680 |
1.693 |
1.693 |
1.650 |
1.654 |
1.668 |
1.702 |
1.653 |
1.684 |
| density functional |
LSDA |
1.931 |
1.793 |
1.743 |
1.856 |
1.738 |
1.738 |
1.743 |
1.756 |
1.756 |
1.698 |
|
|
1.755 |
1.718 |
1.748 |
| SVWN |
|
1.752 |
|
|
1.738 |
|
1.744 |
|
|
|
|
|
|
|
|
| BLYP |
|
1.862 |
1.797 |
1.921 |
1.793 |
1.793 |
1.800 |
1.813 |
1.813 |
1.743 |
|
|
|
1.770 |
1.802 |
| B1B95 |
|
1.777 |
1.739 |
1.849 |
1.731 |
1.731 |
1.732 |
1.748 |
1.748 |
1.693 |
|
|
1.749 |
1.706 |
1.737 |
| B3LYP |
|
1.798 |
1.758 |
1.868 |
1.750 |
1.750 |
1.753 |
1.767 |
1.767 |
1.708 |
|
1.744 |
1.767 |
1.725 |
1.756 |
| B3PW91 |
|
1.790 |
1.750 |
1.858 |
1.740 |
1.740 |
1.742 |
1.757 |
1.757 |
1.700 |
|
|
1.757 |
1.714 |
1.745 |
| mPW1PW91 |
|
1.778 |
1.742 |
1.848 |
1.732 |
1.732 |
1.733 |
1.747 |
1.747 |
1.693 |
|
|
1.749 |
1.706 |
1.737 |
| M06-2X |
|
|
|
|
1.724 |
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.839 |
1.778 |
1.901 |
1.773 |
1.773 |
1.779 |
1.792 |
1.792 |
1.728 |
|
|
1.790 |
1.749 |
1.782 |
| HSEh1PBE |
|
|
|
|
1.738 |
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.779 |
1.749 |
1.881 |
1.740 |
1.740 |
1.742 |
1.752 |
1.752 |
1.696 |
|
1.728 |
1.757 |
1.702 |
1.743 |
| MP2FU |
|
1.779 |
1.748 |
1.880 |
1.735 |
1.735 |
1.738 |
1.751 |
1.751 |
|
|
|
1.756 |
|
|
| MP3 |
|
|
|
|
1.729 |
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.796 |
|
|
1.746 |
|
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
1.745 |
|
1.744 |
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.742 |
1.725 |
1.821 |
1.704 |
|
|
|
|
|
|
|
|
|
|
| CISD |
|
1.743 |
1.726 |
1.823 |
1.704 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.774 |
1.748 |
1.865 |
1.732 |
1.732 |
1.734 |
|
|
|
|
|
1.751 |
|
|
| QCISD(T) |
|
|
|
|
1.745 |
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
1.769 |
1.744 |
1.862 |
1.728 |
1.728 |
1.729 |
|
|
|
|
|
1.746 |
|
|
| CCSD |
|
|
|
|
1.731 |
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.743 |
|
|
|
|
|
|
|
|
|
|
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 |
1.828 |
|
1.822 |
|
1.802 |
1.807 |
| density functional |
B1B95 |
1.885 |
|
|
|
|
|
| B3LYP |
1.904 |
|
1.900 |
|
1.884 |
1.887 |
| Moller Plesset perturbation |
MP2FC |
1.922 |
|
1.914 |
|
1.903 |
1.902 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
