## BrF2-, bromine difluoride anion

 F3 - BR1 - F2
The ion charge is -1.

## Atomic Charges and Dipole Moment

BR1 charge=-0.095
F2 charge=-0.451
F3 charge=-0.452
with a dipole moment of 0.00256 Debye

## Bond Lengths:

between BR1 and F2: distance=2.049 ang___ between BR1 and F3: distance=2.050 ang___

## Bond Angles:

for F3-BR1-F2: angle=179.9 deg___

## Bond Orders (Mulliken):

between BR1 and F2: order=0.363___ between BR1 and F3: order=0.362___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for Br1-F2 with 1.9993 electrons
__has 14.69% Br 1 character in a p3 d0.06 hybrid
__has 85.31% F 2 character in a s0.36 p3 hybrid

18. A lone pair orbital for Br1 with 1.9990 electrons
__made from a p-pi orbital (100.00% p)

19. A lone pair orbital for Br1 with 1.9990 electrons
__made from a p-pi orbital (100.00% p)

20. A lone pair orbital for Br1 with 1.9982 electrons

21. A lone pair orbital for F2 with 1.9995 electrons

22. A lone pair orbital for F2 with 1.9990 electrons
__made from a p-pi orbital ( 99.99% p)

23. A lone pair orbital for F2 with 1.9990 electrons
__made from a p-pi orbital ( 99.99% p)

24. A lone pair orbital for F3 with 1.9995 electrons

25. A lone pair orbital for F3 with 1.9990 electrons
__made from a p-pi orbital ( 99.99% p)

26. A lone pair orbital for F3 with 1.9990 electrons
__made from a p-pi orbital ( 99.99% p)

27. A lone pair orbital for F3 with 1.7392 electrons
__made from a s0.36 p3 hybrid

72. A antibonding orbital for Br1-F2 with 0.2243 electrons
__has 85.31% Br 1 character in a p3 d0.06 hybrid
__has 14.69% F 2 character in a s0.36 p3 hybrid

-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 F 3 -

#### Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of lone pair donor orbital, 24, for F3 with the antibonding acceptor orbital, 72, for Br1-F2 is 48.1 kJ/mol.

The interaction of 4th lone pair donor orbital, 27, for F3 with the antibonding acceptor orbital, 72, for Br1-F2 is 477. kJ/mol.

## 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.

31 ----- 11.43 30 ----- 11.43
29 ----- 10.81

28 ----- 2.169

27 -^-v- -1.009 26 -^-v- -1.011

25 -^-v- -2.653 24 -^-v- -2.656

23 -^-v- -2.807

22 -^-v- -3.404 21 -^-v- -3.404

20 -^-v- -5.679

19 -^-v- -13.58

18 -^-v- -21.06

17 -^-v- -21.18

16 -^-v- -63.44 15 -^-v- -63.44

14 -^-v- -63.94 13 -^-v- -63.94

12 -^-v- -64.12

11 -^-v- -166.7 10 -^-v- -166.7

9 -^-v- -167.4

8 -^-v- -224.3

7 -^-v- -648.3 6 -^-v- -648.3

5 -^-v- -1512.
4 -^-v- -1512.
3 -^-v- -1512.

2 -^-v- -1676.

1 -^-v- -13062

## 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 = -2773.8093825640 Hartrees