## CH3GaH2, methylgallane

 H6 / H3 GA2 - H7 \ / H5 - C1 | H4
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=-0.706
GA2 charge= 0.600
H3 charge= 0.171
H4 charge= 0.168
H5 charge= 0.170
H6 charge=-0.203
H7 charge=-0.201
with a dipole moment of 0.60604 Debye

## Bond Lengths:

between C1 and GA2: distance=1.991 ang___ between C1 and H3: distance=1.106 ang___
between C1 and H4: distance=1.100 ang___ between C1 and H5: distance=1.102 ang___
between GA2 and H6: distance=1.581 ang___ between GA2 and H7: distance=1.580 ang___

## Bond Angles:

for H3-C1-GA2: angle=107.6 deg___ for H4-C1-GA2: angle=111.7 deg___
for H5-C1-GA2: angle=110.5 deg___ for H6-GA2-C1: angle=119.8 deg___
for H7-GA2-C1: angle=120.6 deg___

## Bond Orders (Mulliken):

between C1 and GA2: order=1.069___ between C1 and H3: order=0.947___
between C1 and H4: order=0.961___ between C1 and H5: order=0.957___
between GA2 and H6: order=0.948___ between GA2 and H7: order=0.947___

## 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-Ga2 with 1.9787 electrons
__has 77.23% C 1 character in a s0.93 p3 hybrid
__has 22.77% Ga 2 character in a sp1.83 hybrid

2. A bonding orbital for C1-H3 with 1.9920 electrons
__has 61.57% C 1 character in a s0.97 p3 hybrid
__has 38.43% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9977 electrons
__has 61.79% C 1 character in a sp2.82 hybrid
__has 38.21% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9961 electrons
__has 61.75% C 1 character in a sp2.89 hybrid
__has 38.25% H 5 character in a s orbital

5. A bonding orbital for Ga2-H6 with 1.9705 electrons
__has 30.52% Ga 2 character in a sp2.06 hybrid
__has 69.48% H 6 character in a s orbital

6. A bonding orbital for Ga2-H7 with 1.9704 electrons
__has 30.53% Ga 2 character in a sp2.06 hybrid
__has 69.47% H 7 character in a s orbital

-With core pairs on: C 1 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 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 C1-Ga2 with the antibonding acceptor orbital, 77, for Ga2-H6 is 26.1 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-Ga2 with the antibonding acceptor orbital, 78, for Ga2-H7 is 26.5 kJ/mol.

The interaction of bonding donor orbital, 5, for Ga2-H6 with the antibonding acceptor orbital, 73, for C1-Ga2 is 37.6 kJ/mol.

The interaction of bonding donor orbital, 5, for Ga2-H6 with the antibonding acceptor orbital, 78, for Ga2-H7 is 31.1 kJ/mol.

The interaction of bonding donor orbital, 6, for Ga2-H7 with the antibonding acceptor orbital, 73, for C1-Ga2 is 38.8 kJ/mol.

The interaction of bonding donor orbital, 6, for Ga2-H7 with the antibonding acceptor orbital, 77, for Ga2-H6 is 30.9 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.

25 ----- 1.715

24 ----- 1.196

23 ----- -0.034

22 ----- -2.408

21 -^-v- -6.821

20 -^-v- -7.001

19 -^-v- -9.545
18 -^-v- -9.635

17 -^-v- -10.84

16 -^-v- -16.50

15 -^-v- -20.62
14 -^-v- -20.64

13 -^-v- -20.76 12 -^-v- -20.76

11 -^-v- -20.92

10 -^-v- -98.76 9 -^-v- -98.76

8 -^-v- -99.18

7 -^-v- -144.0

6 -^-v- -265.8

5 -^-v- -1094.
4 -^-v- -1094.
3 -^-v- -1094.

2 -^-v- -1233.

1 -^-v- -10076

## 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 = -1965.8477779988 Hartrees