BeH2- radical ion

H3
\
BE1H2
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

BE1 charge=-0.505
H2 charge=-0.246
H3 charge=-0.247
with a dipole moment of 0.22179 Debye

Bond Lengths:

between BE1 and H2: distance=1.539 ang___ between BE1 and H3: distance=1.540 ang___

Bond Angles:

for H3-BE1-H2: angle=114.4 deg___

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Bond Orders (Mulliken):

between BE1 and H2: order=0.830___ between BE1 and H3: order=0.830___

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Best Lewis Structure

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

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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.

8 ----- 10.49
7 ----- 10.23

6 ----- 8.688

5 ----- 6.065

4 -^--- 3.726

3 -^-v- 0.797


2 -^-v- -1.512


1 -^-v- -97.76

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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 = -15.8044641927 Hartrees

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