Geometry Comparison
BrF3 (Bromine trifluoride)
distance is atom 1 (Br) to atom 3 (F)
Experimental bond length is 1.810 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 |
1.786 |
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 |
|
1.807 |
1.779 |
1.854 |
1.786 |
1.786 |
1.794 |
1.796 |
1.796 |
1.753 |
1.771 |
1.787 |
1.795 |
1.766 |
1.793 |
1.769 |
| density functional |
LSDA |
1.917 |
1.881 |
1.809 |
1.912 |
1.821 |
1.821 |
1.836 |
1.835 |
1.835 |
1.783 |
|
|
1.828 |
1.809 |
1.834 |
|
| SVWN |
|
1.881 |
|
|
1.821 |
|
1.836 |
|
|
|
|
|
|
|
|
|
| BLYP |
|
1.941 |
1.861 |
1.973 |
1.875 |
1.875 |
1.893 |
1.892 |
1.892 |
1.835 |
|
|
1.882 |
1.867 |
1.890 |
|
| B1B95 |
1.911 |
1.867 |
1.807 |
1.907 |
1.817 |
1.821 |
1.834 |
1.834 |
1.834 |
1.785 |
|
|
1.828 |
1.803 |
1.828 |
|
| B3LYP |
1.925 |
1.888 |
1.825 |
1.926 |
1.839 |
1.839 |
1.855 |
1.853 |
1.853 |
1.803 |
|
1.855 |
1.846 |
1.828 |
1.852 |
1.833 |
| B3PW91 |
|
1.878 |
1.817 |
1.915 |
1.829 |
1.829 |
1.842 |
1.842 |
1.842 |
1.793 |
|
|
1.836 |
1.815 |
1.840 |
|
| mPW1PW91 |
1.821 |
1.867 |
1.809 |
1.906 |
1.822 |
1.822 |
1.834 |
1.834 |
1.834 |
1.786 |
|
|
1.828 |
1.807 |
1.832 |
|
| M06-2X |
|
|
|
|
1.810 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.920 |
1.843 |
1.953 |
1.856 |
1.856 |
1.871 |
1.871 |
1.871 |
1.818 |
1.852 |
|
1.863 |
1.844 |
1.869 |
1.850 |
| PBEPBEultrafine |
|
|
|
|
1.856 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.824 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.871 |
1.817 |
1.928 |
1.829 |
1.829 |
1.849 |
1.841 |
1.841 |
1.789 |
|
1.844 |
1.836 |
1.804 |
1.842 |
|
| MP2FU |
|
1.871 |
1.816 |
1.927 |
1.826 |
1.826 |
1.845 |
1.841 |
1.841 |
1.779 |
|
|
1.835 |
1.802 |
1.840 |
|
| MP3 |
|
|
|
|
1.819 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.890 |
|
|
1.840 |
|
|
|
|
|
|
|
|
1.816 |
|
|
| B2PLYP |
|
|
|
|
1.835 |
|
1.853 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.841 |
1.799 |
1.889 |
1.805 |
|
|
1.812 |
1.812 |
|
|
|
|
|
|
|
| CISD |
|
1.844 |
1.801 |
1.892 |
1.806 |
|
|
1.813 |
1.813 |
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.874 |
1.820 |
1.926 |
1.828 |
1.828 |
1.843 |
1.839 |
1.839 |
1.784 |
|
|
|
|
|
|
| QCISD(T) |
|
|
|
|
1.835 |
|
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
1.860 |
1.812 |
1.910 |
1.820 |
1.820 |
1.833 |
1.829 |
1.829 |
1.777 |
|
|
|
|
|
|
| CCSD |
|
|
|
|
1.824 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.834 |
|
|
|
|
|
|
|
|
|
|
|
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 |
1.887 |
|
1.884 |
|
1.884 |
1.877 |
| density functional |
B1B95 |
1.930 |
|
|
|
|
|
| B3LYP |
1.949 |
|
1.946 |
|
1.950 |
1.939 |
| Moller Plesset perturbation |
MP2FC |
1.970 |
|
1.962 |
|
1.964 |
1.956 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
