## Diborane, BH3BH3

 H5 H3 H8 \ / | / H4 - B1 - B2 - H7 \ | H6
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

B1 charge=-0.112
B2 charge=-0.120
H3 charge= 0.187
H4 charge=-0.036
H5 charge=-0.036
H6 charge= 0.187
H7 charge=-0.034
H8 charge=-0.033
with a dipole moment of 0.00247 Debye

## Bond Lengths:

between B1 and B2: distance=1.763 ang___ between B1 and H3: distance=1.326 ang___
between B1 and H4: distance=1.202 ang___ between B1 and H5: distance=1.202 ang___
between B1 and H6: distance=1.326 ang___ between B2 and H3: distance=1.326 ang___
between B2 and H6: distance=1.326 ang___ between B2 and H7: distance=1.202 ang___
between B2 and H8: distance=1.202 ang___

## Bond Angles:

for H3-B1-B2: angle=48.31 deg___ for H4-B1-B2: angle=119.1 deg___
for H5-B1-B2: angle=119.1 deg___ for H6-B2-B1: angle=48.31 deg___
for H7-B2-B1: angle=119.1 deg___ for H8-B2-B1: angle=119.2 deg___

## Bond Orders (Mulliken):

between B1 and B2: order=0.633___ between B1 and H3: order=0.455___
between B1 and H4: order=0.989___ between B1 and H5: order=0.989___
between B1 and H6: order=0.455___ between B2 and H3: order=0.455___
between B2 and H6: order=0.455___ between B2 and H7: order=0.989___
between B2 and H8: order=0.989___

## 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 B1-H4 with 1.9947 electrons
__has 48.88% B 1 character in a sp2.01 hybrid
__has 51.12% H 4 character in a s orbital

2. A bonding orbital for B1-H5 with 1.9947 electrons
__has 48.87% B 1 character in a sp2.01 hybrid
__has 51.13% H 5 character in a s orbital

3. A bonding orbital for B2-H7 with 1.9947 electrons
__has 48.88% B 2 character in a sp2.01 hybrid
__has 51.12% H 7 character in a s orbital

4. A bonding orbital for B2-H8 with 1.9947 electrons
__has 48.88% B 2 character in a sp2.01 hybrid
__has 51.12% H 8 character in a s orbital

7. A lone pair orbital for B1 with 0.6309 electrons
__made from a sp1.95 hybrid

8. A lone pair orbital for B1 with 0.4433 electrons
__made from a p-pi orbital ( 99.43% p 0.57% d)

9. A lone pair orbital for B2 with 0.6309 electrons
__made from a sp1.95 hybrid

10. A lone pair orbital for B2 with 0.4433 electrons
__made from a p-pi orbital ( 99.43% p 0.57% d)

11. A lone pair orbital for H3 with 0.9239 electrons
__made from a s orbital

12. A lone pair orbital for H6 with 0.9239 electrons
__made from a s orbital

-With core pairs on: B 1 B 2 -

#### 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 bonding donor orbital, 1, for B1-H4 with the lone pair acceptor orbital, 7, for B1 is 22.8 kJ/mol.

The interaction of bonding donor orbital, 2, for B1-H5 with the lone pair acceptor orbital, 7, for B1 is 22.8 kJ/mol.

The interaction of bonding donor orbital, 1, for B1-H4 with the lone pair acceptor orbital, 9, for B2 is 15.3 kJ/mol.

The interaction of bonding donor orbital, 1, for B1-H4 with the antibonding acceptor orbital, 84, for B2-H8 is 8.28 kJ/mol.

The interaction of bonding donor orbital, 2, for B1-H5 with the lone pair acceptor orbital, 9, for B2 is 15.3 kJ/mol.

The interaction of bonding donor orbital, 2, for B1-H5 with the antibonding acceptor orbital, 83, for B2-H7 is 8.28 kJ/mol.

The interaction of lone pair donor orbital, 7, for B1 with the antibonding acceptor orbital, 83, for B2-H7 is 4.18 kJ/mol.

The interaction of lone pair donor orbital, 7, for B1 with the antibonding acceptor orbital, 84, for B2-H8 is 4.26 kJ/mol.

The interaction of bonding donor orbital, 1, for B1-H4 with the lone pair acceptor orbital, 11, for H3 is 15.5 kJ/mol.

The interaction of bonding donor orbital, 2, for B1-H5 with the lone pair acceptor orbital, 11, for H3 is 15.9 kJ/mol.

The interaction of bonding donor orbital, 1, for B1-H4 with the lone pair acceptor orbital, 12, for H6 is 15.8 kJ/mol.

The interaction of bonding donor orbital, 2, for B1-H5 with the lone pair acceptor orbital, 12, for H6 is 15.6 kJ/mol.

The interaction of bonding donor orbital, 3, for B2-H7 with the lone pair acceptor orbital, 7, for B1 is 15.4 kJ/mol.

The interaction of bonding donor orbital, 3, for B2-H7 with the antibonding acceptor orbital, 82, for B1-H5 is 8.28 kJ/mol.

The interaction of bonding donor orbital, 4, for B2-H8 with the lone pair acceptor orbital, 7, for B1 is 15.2 kJ/mol.

The interaction of bonding donor orbital, 4, for B2-H8 with the antibonding acceptor orbital, 81, for B1-H4 is 8.24 kJ/mol.

The interaction of lone pair donor orbital, 9, for B2 with the antibonding acceptor orbital, 81, for B1-H4 is 4.22 kJ/mol.

The interaction of lone pair donor orbital, 9, for B2 with the antibonding acceptor orbital, 82, for B1-H5 is 4.22 kJ/mol.

The interaction of bonding donor orbital, 3, for B2-H7 with the lone pair acceptor orbital, 9, for B2 is 22.8 kJ/mol.

The interaction of bonding donor orbital, 4, for B2-H8 with the lone pair acceptor orbital, 9, for B2 is 22.8 kJ/mol.

The interaction of bonding donor orbital, 3, for B2-H7 with the lone pair acceptor orbital, 11, for H3 is 15.5 kJ/mol.

The interaction of bonding donor orbital, 4, for B2-H8 with the lone pair acceptor orbital, 11, for H3 is 15.9 kJ/mol.

The interaction of bonding donor orbital, 3, for B2-H7 with the lone pair acceptor orbital, 12, for H6 is 15.8 kJ/mol.

The interaction of bonding donor orbital, 4, for B2-H8 with the lone pair acceptor orbital, 12, for H6 is 15.6 kJ/mol.

The interaction of lone pair donor orbital, 11, for H3 with the lone pair acceptor orbital, 7, for B1 is 4157 kJ/mol.

The interaction of lone pair donor orbital, 11, for H3 with the second lone pair acceptor orbital, 8, for B1 is 1660 kJ/mol.

The interaction of lone pair donor orbital, 11, for H3 with the antibonding acceptor orbital, 81, for B1-H4 is 4.64 kJ/mol.

The interaction of lone pair donor orbital, 11, for H3 with the antibonding acceptor orbital, 82, for B1-H5 is 4.93 kJ/mol.

The interaction of lone pair donor orbital, 11, for H3 with the lone pair acceptor orbital, 9, for B2 is 4144 kJ/mol.

The interaction of lone pair donor orbital, 11, for H3 with the second lone pair acceptor orbital, 10, for B2 is 1664 kJ/mol.

The interaction of lone pair donor orbital, 11, for H3 with the antibonding acceptor orbital, 83, for B2-H7 is 4.68 kJ/mol.

The interaction of lone pair donor orbital, 11, for H3 with the antibonding acceptor orbital, 84, for B2-H8 is 4.93 kJ/mol.

The interaction of lone pair donor orbital, 12, for H6 with the lone pair acceptor orbital, 7, for B1 is 4145 kJ/mol.

The interaction of lone pair donor orbital, 12, for H6 with the second lone pair acceptor orbital, 8, for B1 is 1664 kJ/mol.

The interaction of lone pair donor orbital, 12, for H6 with the antibonding acceptor orbital, 81, for B1-H4 is 4.89 kJ/mol.

The interaction of lone pair donor orbital, 12, for H6 with the antibonding acceptor orbital, 82, for B1-H5 is 4.76 kJ/mol.

The interaction of lone pair donor orbital, 12, for H6 with the lone pair acceptor orbital, 9, for B2 is 4158 kJ/mol.

The interaction of lone pair donor orbital, 12, for H6 with the second lone pair acceptor orbital, 10, for B2 is 1660 kJ/mol.

The interaction of lone pair donor orbital, 12, for H6 with the antibonding acceptor orbital, 83, for B2-H7 is 4.89 kJ/mol.

The interaction of lone pair donor orbital, 12, for H6 with the antibonding acceptor orbital, 84, for B2-H8 is 4.72 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.

12 ----- 1.482

11 ----- 1.205

10 ----- 1.053

9 ----- -2.279

8 -^-v- -7.784

7 -^-v- -9.047

6 -^-v- -9.414

5 -^-v- -10.68

4 -^-v- -11.12

3 -^-v- -16.50

2 -^-v- -175.4 1 -^-v- -175.4

## 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 = -53.2831482916 Hartrees