## Br2

 BR1 - BR2
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= 0.000
BR2 charge=-0.000
with a dipole moment of 0 Debye

## Bond Lengths:

between BR1 and BR2: distance=2.355 ang___

## Bond Orders (Mulliken):

between BR1 and BR2: order=0.838___

## 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-Br2 with 2.0000 electrons
__has 50.00% Br 1 character in a s0.16 p3 hybrid
__has 50.00% Br 2 character in a s0.16 p3 hybrid

30. A lone pair orbital for Br1 with 1.9999 electrons

31. A lone pair orbital for Br1 with 1.9980 electrons
__made from a p-pi orbital ( 99.98% p)

32. A lone pair orbital for Br1 with 1.9980 electrons
__made from a p-pi orbital ( 99.98% p)

33. A lone pair orbital for Br2 with 1.9999 electrons

34. A lone pair orbital for Br2 with 1.9980 electrons
__made from a p-pi orbital ( 99.98% p)

35. A lone pair orbital for Br2 with 1.9980 electrons
__made from a p-pi orbital ( 99.98% 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 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 Br 2 -

## 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.

39 ----- 5.759

38 ----- 4.920
37 ----- 4.569

36 ----- -5.009

35 -^-v- -6.951 34 -^-v- -6.954

33 -^-v- -8.782 32 -^-v- -8.786

31 -^-v- -10.97

30 -^-v- -18.65

29 -^-v- -21.40

28 -^-v- -69.25 27 -^-v- -69.25 26 -^-v- -69.25 25 -^-v- -69.25

24 -^-v- -69.67 23 -^-v- -69.67 22 -^-v- -69.68 21 -^-v- -69.68

20 -^-v- -69.81
19 -^-v- -69.85

18 -^-v- -172.5 17 -^-v- -172.5 16 -^-v- -172.5 15 -^-v- -172.5

14 -^-v- -173.1 13 -^-v- -173.1

12 -^-v- -230.0 11 -^-v- -230.0

10 -^-v- -1518. 9 -^-v- -1518. 8 -^-v- -1518. 7 -^-v- -1518.
6 -^-v- -1518. 5 -^-v- -1518.

4 -^-v- -1681. 3 -^-v- -1681.

2 -^-v- -13068 1 -^-v- -13068

## 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 = -5147.9760904061 Hartrees