## H3+ ion

 H3 / | H1 - H2
The ion charge is 1.

## Atomic Charges and Dipole Moment

H1 charge= 0.333
H2 charge= 0.333
H3 charge= 0.333
with a dipole moment of 0 Debye

## Bond Lengths:

between H1 and H2: distance=0.878 ang___ between H1 and H3: distance=0.878 ang___
between H2 and H3: distance=0.879 ang___

## Bond Angles:

for H3-H1-H2: angle=60.02 deg___

## Bond Orders (Mulliken):

between H1 and H2: order=0.444___ between H1 and H3: order=0.444___
between H2 and H3: order=0.444___

## 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 lone pair orbital for H1 with 0.6669 electrons

2. A lone pair orbital for H2 with 0.6665 electrons

3. A lone pair orbital for H3 with 0.6665 electrons

-With core pairs on:-

#### 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.

## 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.

5 ----- 9.672

4 ----- 1.771

3 ----- -9.835 2 ----- -9.839

1 -^-v- -26.41

## 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 = -1.3461177910 Hartrees