Geometry Comparison
BrF3 (Bromine trifluoride)
distance is atom 1 (Br) to atom 2 (F)
Experimental bond length is 1.721 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 |
PM6 |
1.766 |
| composite |
G2 |
1.697 |
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 |
aug-cc-pVTZ |
| hartree fock |
HF |
|
1.738 |
1.721 |
1.776 |
1.697 |
1.697 |
1.696 |
1.707 |
1.707 |
1.663 |
1.671 |
1.684 |
1.715 |
1.670 |
1.698 |
1.669 |
| density functional |
LSDA |
1.920 |
1.832 |
1.772 |
1.862 |
1.756 |
1.756 |
1.762 |
1.775 |
1.775 |
1.716 |
|
|
1.775 |
1.736 |
1.763 |
|
| SVWN |
|
1.832 |
|
|
1.756 |
|
1.762 |
|
|
|
|
|
|
|
|
|
| BLYP |
|
1.895 |
1.826 |
1.923 |
1.810 |
1.810 |
1.816 |
1.833 |
1.833 |
1.765 |
|
|
1.830 |
1.790 |
1.816 |
|
| B1B95 |
1.909 |
1.810 |
1.764 |
1.845 |
1.743 |
1.748 |
1.750 |
1.765 |
1.765 |
1.711 |
|
|
1.766 |
1.721 |
1.747 |
|
| B3LYP |
1.924 |
1.830 |
1.783 |
1.863 |
1.767 |
1.767 |
1.770 |
1.784 |
1.784 |
1.727 |
|
1.768 |
1.784 |
1.745 |
1.771 |
1.744 |
| B3PW91 |
|
1.820 |
1.774 |
1.853 |
1.756 |
1.756 |
1.758 |
1.774 |
1.774 |
1.718 |
|
|
1.774 |
1.734 |
1.759 |
|
| mPW1PW91 |
1.795 |
1.809 |
1.765 |
1.843 |
1.748 |
1.748 |
1.750 |
1.764 |
1.764 |
1.710 |
|
|
1.765 |
1.725 |
1.751 |
|
| M06-2X |
|
|
|
|
1.733 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.873 |
1.807 |
1.902 |
1.791 |
1.791 |
1.796 |
1.812 |
1.812 |
1.749 |
1.772 |
|
1.810 |
1.769 |
1.796 |
1.769 |
| PBEPBEultrafine |
|
|
|
|
1.792 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.749 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.811 |
1.772 |
1.862 |
1.756 |
1.756 |
1.762 |
1.769 |
1.769 |
1.713 |
|
1.750 |
1.774 |
1.721 |
1.758 |
|
| MP2FU |
|
1.811 |
1.772 |
1.860 |
1.753 |
1.753 |
1.759 |
1.769 |
1.769 |
1.703 |
|
|
1.773 |
1.719 |
1.756 |
|
| MP3 |
|
|
|
|
1.747 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.835 |
|
|
1.767 |
|
|
|
|
|
|
|
|
1.733 |
|
|
| B2PLYP |
|
|
|
|
1.761 |
|
1.767 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.780 |
1.751 |
1.822 |
1.725 |
|
|
1.732 |
1.732 |
|
|
|
|
|
|
|
| CISD |
|
1.783 |
1.753 |
1.825 |
1.727 |
|
|
1.734 |
1.734 |
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.817 |
1.776 |
1.864 |
1.753 |
1.753 |
1.758 |
1.766 |
1.766 |
1.708 |
|
|
|
|
|
|
| QCISD(T) |
|
|
|
|
1.764 |
|
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
1.808 |
1.769 |
1.853 |
1.746 |
1.746 |
1.749 |
1.757 |
1.757 |
1.702 |
|
|
|
|
|
|
| CCSD |
|
|
|
|
1.750 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.763 |
|
|
|
|
|
|
|
|
|
|
|
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 |
1.802 |
|
1.799 |
|
1.795 |
1.791 |
| density functional |
B1B95 |
1.870 |
|
|
|
|
|
| B3LYP |
1.888 |
|
1.885 |
|
1.884 |
1.879 |
| Moller Plesset perturbation |
MP2FC |
1.895 |
|
1.889 |
|
1.888 |
1.880 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
