BH3+, molecular cation

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= 0.446
H2 charge= 0.228
H3 charge= 0.096
H4 charge= 0.228
with a dipole moment of 1.42574 Debye

Bond Lengths:

between B1 and H2: distance=1.287 ang___ between B1 and H3: distance=1.185 ang___
between B1 and H4: distance=1.286 ang___ between H2 and H4: distance=1.475 ang___

Bond Angles:

for H3-B1-H2: angle=144.9 deg___ for H4-B1-H2: angle=69.92 deg___

Top of page.

Bond Orders (Mulliken):

between B1 and H2: order=0.725___ between B1 and H3: order=0.976___
between B1 and H4: order=0.726___ between H2 and H4: order=0.053___

Top of page.

Best Lewis Structure

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

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. Only the spin up electron orbital energies are given.

8 ----- -3.841


7 ----- -6.413

6 ----- -6.562


5 ----- -12.13


4 -^--- -16.39


3 -^-v- -18.48


2 -^-v- -22.97


1 -^-v- -186.5

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 = -26.1655202258 Hartrees

Top of page.

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