GaH3

H3
\
GA1 - H2
/
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

GA1 charge= 0.486
H2 charge=-0.162
H3 charge=-0.162
H4 charge=-0.162
with a dipole moment of 0.00394 Debye

Bond Lengths:

between GA1 and H2: distance=1.576 ang___ between GA1 and H3: distance=1.576 ang___
between GA1 and H4: distance=1.576 ang___

Bond Angles:

for H3-GA1-H2: angle=119.9 deg___ for H4-GA1-H2: angle=120.0 deg___

Top of page.

Bond Orders (Mulliken):

between GA1 and H2: order=0.982___ between GA1 and H3: order=0.982___
between GA1 and H4: order=0.982___

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 Ga1-H2 with 1.9755 electrons
__has 31.49% Ga 1 character in a sp1.98 hybrid
__has 68.51% H 2 character in a s orbital

2. A bonding orbital for Ga1-H3 with 1.9755 electrons
__has 31.49% Ga 1 character in a sp1.98 hybrid
__has 68.51% H 3 character in a s orbital

3. A bonding orbital for Ga1-H4 with 1.9755 electrons
__has 31.49% Ga 1 character in a sp1.98 hybrid
__has 68.51% H 4 character in a s orbital

-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 -

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.

The interaction of bonding donor orbital, 1, for Ga1-H2 with the antibonding acceptor orbital, 48, for Ga1-H3 is 32.2 kJ/mol.

The interaction of bonding donor orbital, 1, for Ga1-H2 with the antibonding acceptor orbital, 49, for Ga1-H4 is 32.2 kJ/mol.

The interaction of bonding donor orbital, 2, for Ga1-H3 with the antibonding acceptor orbital, 47, for Ga1-H2 is 32.2 kJ/mol.

The interaction of bonding donor orbital, 2, for Ga1-H3 with the antibonding acceptor orbital, 49, for Ga1-H4 is 32.2 kJ/mol.

The interaction of bonding donor orbital, 3, for Ga1-H4 with the antibonding acceptor orbital, 47, for Ga1-H2 is 32.2 kJ/mol.

The interaction of bonding donor orbital, 3, for Ga1-H4 with the antibonding acceptor orbital, 48, for Ga1-H3 is 32.2 kJ/mol.

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.

21 ----- 1.399 20 ----- 1.397

19 ----- 0.425


18 ----- -2.869


17 -^-v- -7.354 16 -^-v- -7.356


15 -^-v- -11.44


14 -^-v- -20.98 13 -^-v- -20.98

12 -^-v- -21.11 11 -^-v- -21.11

10 -^-v- -21.28


9 -^-v- -99.13 8 -^-v- -99.14

7 -^-v- -99.55


6 -^-v- -144.3


5 -^-v- -1095.
4 -^-v- -1095.
3 -^-v- -1095.


2 -^-v- -1233.


1 -^-v- -10076

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 = -1926.5097579512 Hartrees

Top of page.

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