BrF, brominefluoride

BR1 - F2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

BR1 charge= 0.167
F2 charge=-0.167
with a dipole moment of 1.66017 Debye

Bond Lengths:

between BR1 and F2: distance=1.823 ang___

Bond Orders (Mulliken):

between BR1 and F2: order=0.781___

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Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below.

Hybridization in the Best Lewis Structure

1. A bonding orbital for Br1-F2 with 2.0000 electrons
__has 26.66% Br 1 character in a s0.13 p3 hybrid
__has 73.34% F 2 character in a s0.31 p3 hybrid

17. A lone pair orbital for Br1 with 1.9995 electrons
__made from a s orbital

18. A lone pair orbital for Br1 with 1.9988 electrons
__made from a p-pi orbital ( 99.99% p)

19. A lone pair orbital for Br1 with 1.9988 electrons
__made from a p-pi orbital ( 99.99% p)

20. A lone pair orbital for F2 with 1.9998 electrons
__made from a sp0.10 hybrid

21. A lone pair orbital for F2 with 1.9975 electrons
__made from a p-pi orbital ( 99.95% p)

22. A lone pair orbital for F2 with 1.9975 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on:Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 Br 1 F 2 -

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Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

26 ----- 5.862 25 ----- 5.860

24 ----- 5.174


23 ----- -5.354


22 -^-v- -7.655 21 -^-v- -7.658


20 -^-v- -10.84 19 -^-v- -10.84


18 -^-v- -12.87


17 -^-v- -20.22


16 -^-v- -29.72


15 -^-v- -70.08 14 -^-v- -70.08

13 -^-v- -70.64 12 -^-v- -70.64

11 -^-v- -70.85


10 -^-v- -173.4 9 -^-v- -173.4

8 -^-v- -174.2


7 -^-v- -231.0


6 -^-v- -656.6


5 -^-v- -1519. 4 -^-v- -1519.
3 -^-v- -1519.


2 -^-v- -1682.


1 -^-v- -13069

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Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -2673.8130319684 Hartrees

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