BH3- molecular anion

H3
\
B1 - H2
/
H4
The ion charge is -1. The multiplicity is 2.

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=-0.792
H2 charge=-0.069
H3 charge=-0.069
H4 charge=-0.068
with a dipole moment of 0.92785 Debye

Bond Lengths:

between B1 and H2: distance=1.225 ang___ between B1 and H3: distance=1.225 ang___
between B1 and H4: distance=1.225 ang___

Bond Angles:

for H3-B1-H2: angle=119.9 deg___ for H4-B1-H2: angle=120.0 deg___

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Bond Orders (Mulliken):

between B1 and H2: order=0.961___ between B1 and H3: order=0.961___
between B1 and H4: order=0.961___

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Best Lewis Structure

Sorry this section is not available. (GAMESS had trouble with the NBO analysis on this one.)

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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. Only the spin up electron orbital energies are given.

9 ----- 9.713

8 ----- 7.980

7 ----- 6.696 6 ----- 6.695

5 -^--- 2.917


4 -^-v- -1.472 3 -^-v- -1.474


2 -^-v- -5.382


1 -^-v- -167.6

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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 = -26.6086864250 Hartrees

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