BeH+..H2, attempt at BeH3+ onium ion

BE1 H2
The ion charge is 1.

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= 0.788
H2 charge= 0.168
H3 charge= 0.169
H4 charge=-0.126
with a dipole moment of 2.61548 Debye

Bond Lengths:

between BE1 and H2: distance=1.856 ang___ between BE1 and H3: distance=1.855 ang___
between BE1 and H4: distance=1.394 ang___ between H2 and H3: distance=0.780 ang___

Bond Angles:

for H3-BE1-H2: angle=24.25 deg___ for H4-BE1-H2: angle=167.8 deg___

Top of page.

Bond Orders (Mulliken):

between BE1 and H2: order=0.238___ between BE1 and H3: order=0.238___
between BE1 and H4: order=1.000___ between H2 and H3: order=0.737___

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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for Be1-H4 with 1.9964 electrons
__has 28.82% Be 1 character in a sp0.16 hybrid
__has 71.18% H 4 character in a s orbital

2. A bonding orbital for H2-H3 with 1.8934 electrons
__has 49.97% H 2 character in a s orbital
__has 50.03% H 3 character in a s orbital

-With core pairs on:Be 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, 2, for H2-H3 with the antibonding acceptor orbital, 41, for Be1-H4 is 52.3 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.

7 ----- -4.388

6 ----- -7.612

5 ----- -8.703

4 ----- -9.027

3 -^-v- -14.87

2 -^-v- -20.33

1 -^-v- -114.7

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 = -16.1220887809 Hartrees

Top of page.

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