## CH42+ ion

 H3 | H5 - C1 - H2 | H4
The ion charge is 2.

## Atomic Charges and Dipole Moment

C1 charge= 0.372
H2 charge= 0.406
H3 charge= 0.406
H4 charge= 0.407
H5 charge= 0.406
with a dipole moment of 0.00628 Debye

## Bond Lengths:

between C1 and H2: distance=1.193 ang___ between C1 and H3: distance=1.193 ang___
between C1 and H4: distance=1.193 ang___ between C1 and H5: distance=1.194 ang___

## Bond Angles:

for H3-C1-H2: angle=90.01 deg___ for H4-C1-H2: angle=90.02 deg___
for H5-C1-H2: angle=179.9 deg___

## Bond Orders (Mulliken):

between C1 and H2: order=0.638___ between C1 and H3: order=0.638___
between C1 and H4: order=0.638___ between C1 and H5: order=0.638___

## 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 C1-H2 with 1.8248 electrons
__has 76.61% C 1 character in a s0.39 p3 hybrid
__has 23.39% H 2 character in a s orbital

2. A bonding orbital for C1-H3 with 1.8273 electrons
__has 76.88% C 1 character in a sp1.26 hybrid
__has 23.12% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.8275 electrons
__has 76.87% C 1 character in a sp1.26 hybrid
__has 23.13% H 4 character in a s orbital

6. A lone pair orbital for H5 with 0.4431 electrons

-With core pairs on: C 1 -

#### 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, 1, for C1-H2 with the antibonding acceptor orbital, 46, for C1-H2 is 20.7 kJ/mol.

The interaction of bonding donor orbital, 2, for C1-H3 with the antibonding acceptor orbital, 48, for C1-H4 is 22.6 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H4 with the antibonding acceptor orbital, 47, for C1-H3 is 22.6 kJ/mol.

The interaction of bonding donor orbital, 1, for C1-H2 with the lone pair acceptor orbital, 6, for H5 is 223. kJ/mol.

The interaction of bonding donor orbital, 2, for C1-H3 with the lone pair acceptor orbital, 6, for H5 is 470. kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H4 with the lone pair acceptor orbital, 6, for H5 is 469. kJ/mol.

The interaction of lone pair donor orbital, 6, for H5 with the antibonding acceptor orbital, 46, for C1-H2 is 152. kJ/mol.

The interaction of lone pair donor orbital, 6, for H5 with the antibonding acceptor orbital, 47, for C1-H3 is 55.9 kJ/mol.

The interaction of lone pair donor orbital, 6, for H5 with the antibonding acceptor orbital, 48, for C1-H4 is 55.8 kJ/mol.

## 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.

8 ----- -11.39

7 ----- -14.78

6 ----- -19.19

5 ----- -23.91

4 -^-v- -29.72 3 -^-v- -29.73

2 -^-v- -36.34

1 -^-v- -288.8

## 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 = -39.3294071230 Hartrees