CHBr singlet

C1 - H2
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=-0.406
H2 charge= 0.282
BR3 charge= 0.124
with a dipole moment of 1.73325 Debye

Bond Lengths:

between C1 and H2: distance=1.129 ang___ between C1 and BR3: distance=1.900 ang___

Bond Angles:

for BR3-C1-H2: angle=99.28 deg___

Top of page.

Bond Orders (Mulliken):

between C1 and H2: order=0.902___ between C1 and BR3: order=1.230___

Top of page.

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 C1-H2 with 1.9944 electrons
__has 56.50% C 1 character in a s0.91 p3 hybrid
__has 43.50% H 2 character in a s orbital

2. A bonding orbital for C1-Br3 with 1.9999 electrons
__has 8.53% C 1 character in a p-pi orbital ( 99.26% p 0.74% d)
__has 91.47% Br 3 character in a p-pi orbital ( 99.81% p 0.19% d)

3. A bonding orbital for C1-Br3 with 1.9967 electrons
__has 40.07% C 1 character in a s0.47 p3 hybrid
__has 59.93% Br 3 character in a s0.53 p3 hybrid

19. A lone pair orbital for C1 with 1.9969 electrons
__made from a sp0.56 hybrid

20. A lone pair orbital for Br3 with 1.9978 electrons
__made from a sp0.42 hybrid

21. A lone pair orbital for Br3 with 1.9946 electrons
__made from a s0.52 p3 hybrid

-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 -

Top of page.

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.

Top of page.

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.

25 ----- 3.938

24 ----- 2.384

23 ----- -1.190

22 ----- -4.833

21 -^-v- -5.818

20 -^-v- -8.393

19 -^-v- -8.947

18 -^-v- -10.46

17 -^-v- -15.60

16 -^-v- -21.19

15 -^-v- -69.43
14 -^-v- -69.46
13 -^-v- -69.56

12 -^-v- -69.74
11 -^-v- -69.77

10 -^-v- -172.5

9 -^-v- -172.8

8 -^-v- -172.9

7 -^-v- -230.1

6 -^-v- -269.2

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

2 -^-v- -1681.

1 -^-v- -13068

Top of page.

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 = -2612.5697622449 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page