## CBr2 singlet

 BR3 \ C1 - 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

C1 charge=-0.221
BR2 charge= 0.110
BR3 charge= 0.111
with a dipole moment of 1.17126 Debye

## Bond Lengths:

between C1 and BR2: distance=1.940 ang___ between C1 and BR3: distance=1.938 ang___

## Bond Angles:

for BR3-C1-BR2: angle=110.3 deg___

## Bond Orders (Mulliken):

between C1 and BR2: order=1.150___ between C1 and BR3: order=1.152___

## 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 C1-Br2 with 1.9936 electrons
__has 43.13% C 1 character in a s0.47 p3 hybrid
__has 56.87% Br 2 character in a s0.48 p3 hybrid

2. A bonding orbital for C1-Br3 with 1.9997 electrons
__has 8.15% C 1 character in a p-pi orbital ( 99.35% p 0.65% d)
__has 91.85% Br 3 character in a p-pi orbital ( 99.84% p 0.16% d)

3. A bonding orbital for C1-Br3 with 1.9937 electrons
__has 43.14% C 1 character in a s0.47 p3 hybrid
__has 56.86% Br 3 character in a s0.48 p3 hybrid

33. A lone pair orbital for C1 with 1.9961 electrons

34. A lone pair orbital for Br2 with 1.9961 electrons

35. A lone pair orbital for Br2 with 1.9732 electrons
__made from a s0.35 p3 hybrid

36. A lone pair orbital for Br2 with 1.8495 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

37. A lone pair orbital for Br3 with 1.9960 electrons

38. A lone pair orbital for Br3 with 1.9731 electrons
__made from a s0.35 p3 hybrid

86. A antibonding orbital for C1-Br3 with 0.1485 electrons
__has 91.85% C 1 character in a p-pi orbital ( 99.35% p 0.65% d)
__has 8.15% Br 3 character in a p-pi orbital ( 99.84% p 0.16% d)

-With core pairs on: C 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 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 second lone pair donor orbital, 35, for Br2 with the second antibonding acceptor orbital, 87, for C1-Br3 is 37.4 kJ/mol.

The interaction of the third lone pair donor orbital, 36, for Br2 with the antibonding acceptor orbital, 86, for C1-Br3 is 198. kJ/mol.

The interaction of the second lone pair donor orbital, 38, for Br3 with the antibonding acceptor orbital, 85, for C1-Br2 is 37.7 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.

42 ----- 3.735

41 ----- -1.004

40 ----- -2.384

39 ----- -4.827

38 -^-v- -6.386

37 -^-v- -7.465

36 -^-v- -8.093

35 -^-v- -9.245

34 -^-v- -9.401

33 -^-v- -10.82

32 -^-v- -14.76

31 -^-v- -20.22

30 -^-v- -21.65

29 -^-v- -69.35 28 -^-v- -69.35
27 -^-v- -69.36 26 -^-v- -69.37

25 -^-v- -69.52 24 -^-v- -69.52

23 -^-v- -69.63 22 -^-v- -69.64
21 -^-v- -69.68 20 -^-v- -69.68

19 -^-v- -172.5 18 -^-v- -172.5

17 -^-v- -172.7 16 -^-v- -172.7

15 -^-v- -172.9 14 -^-v- -172.9

13 -^-v- -230.0 12 -^-v- -230.0

11 -^-v- -270.6

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 = -5185.9923738935 Hartrees