BR3 \ C1 - H2 / H4
The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.619
H2 charge= 0.286
BR3 charge= 0.047
H4 charge= 0.286
with a dipole moment of 0.84843 Debye

## Bond Lengths:

between C1 and H2: distance=1.089 ang___ between C1 and BR3: distance=1.883 ang___
between C1 and H4: distance=1.089 ang___

## Bond Angles:

for BR3-C1-H2: angle=116.7 deg___ for H4-C1-H2: angle=126.0 deg___

## Bond Orders (Mulliken):

between C1 and H2: order=0.915___ between C1 and BR3: order=1.076___
between C1 and H4: order=0.915___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for C1-H2 with 0.9975 electrons
__has 63.42% C 1 character in a sp1.70 hybrid
__has 36.58% H 2 character in a s orbital

2. A bonding orbital for C1-Br3 with 0.9979 electrons
__has 49.77% C 1 character in a sp2.88 hybrid
__has 50.23% Br 3 character in a s0.46 p3 hybrid

3. A bonding orbital for C1-H4 with 0.9975 electrons
__has 63.42% C 1 character in a sp1.70 hybrid
__has 36.58% H 4 character in a s orbital

19. A lone pair orbital for C1 with 0.9967 electrons

20. A lone pair orbital for Br3 with 0.9988 electrons
__made from a s0.36 p3 hybrid

21. A lone pair orbital for Br3 with 0.9981 electrons

22. A lone pair orbital for Br3 with 0.9924 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: C 1 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 -

#### Up Electrons

1. A bonding orbital for C1-H2 with 0.9986 electrons
__has 57.91% C 1 character in a sp1.71 hybrid
__has 42.09% H 2 character in a s orbital

2. A bonding orbital for C1-Br3 with 0.9989 electrons
__has 42.23% C 1 character in a sp2.83 hybrid
__has 57.77% Br 3 character in a s0.58 p3 hybrid

3. A bonding orbital for C1-H4 with 0.9986 electrons
__has 57.91% C 1 character in a sp1.71 hybrid
__has 42.09% H 4 character in a s orbital

20. A lone pair orbital for Br3 with 0.9984 electrons

21. A lone pair orbital for Br3 with 0.9915 electrons
__made from a p-pi orbital ( 99.97% p)

22. A lone pair orbital for Br3 with 0.9393 electrons

-With core pairs on: C 1 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 3 Br 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 the third lone pair donor orbital, 22, for Br3 with the lone pair acceptor orbital, 19, for C1 is 99.1 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. Only the spin up electron orbital energies are given.

26 ----- 3.428
25 ----- 3.354

24 ----- 2.292

23 ----- -1.197

22 -^--- -4.999

21 -^-v- -7.222

20 -^-v- -8.449

19 -^-v- -10.45

18 -^-v- -11.47

17 -^-v- -16.12

16 -^-v- -20.73

15 -^-v- -68.76 14 -^-v- -68.77

13 -^-v- -69.00
12 -^-v- -69.06
11 -^-v- -69.14

10 -^-v- -172.0
9 -^-v- -172.0

8 -^-v- -172.4

7 -^-v- -229.4

6 -^-v- -268.1

5 -^-v- -1517.
4 -^-v- -1518.
3 -^-v- -1518.

2 -^-v- -1681.

1 -^-v- -13067

## 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 = -2613.2448963390 Hartrees