## CH4+ molecular cation

 H3 | H5 - C1 - H2 | H4
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.332
H2 charge= 0.333
H3 charge= 0.333
H4 charge= 0.332
H5 charge= 0.333
with a dipole moment of 0.00350 Debye

## Bond Lengths:

between C1 and H2: distance=1.131 ang___ between C1 and H3: distance=1.132 ang___
between C1 and H4: distance=1.131 ang___ between C1 and H5: distance=1.131 ang___

## Bond Angles:

for H3-C1-H2: angle=96.20 deg___ for H4-C1-H2: angle=96.23 deg___
for H5-C1-H2: angle=141.6 deg___

## Bond Orders (Mulliken):

between C1 and H2: order=0.806___ between C1 and H3: order=0.806___
between C1 and H4: order=0.806___ between C1 and H5: order=0.806___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for C1-H2 with 0.9991 electrons
__has 65.36% C 1 character in a sp2.98 hybrid
__has 34.64% H 2 character in a s orbital

2. A bonding orbital for C1-H3 with 0.9991 electrons
__has 65.35% C 1 character in a sp2.99 hybrid
__has 34.65% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9991 electrons
__has 65.36% C 1 character in a sp2.98 hybrid
__has 34.64% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 0.9991 electrons
__has 65.36% C 1 character in a sp2.99 hybrid
__has 34.64% H 5 character in a s orbital

-With core pairs on: C 1 -

#### Up Electrons

1. A bonding orbital for C1-H2 with 0.8989 electrons
__has 72.24% C 1 character in a sp1.23 hybrid
__has 27.76% H 2 character in a s orbital

2. A bonding orbital for C1-H4 with 0.9018 electrons
__has 72.71% C 1 character in a s0.34 p3 hybrid
__has 27.29% H 4 character in a s orbital

3. A bonding orbital for C1-H5 with 0.8987 electrons
__has 72.25% C 1 character in a sp1.23 hybrid
__has 27.75% H 5 character in a s orbital

6. A lone pair orbital for H3 with 0.2581 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 lone pair acceptor orbital, 6, for H3 is 285. kJ/mol.

The interaction of bonding donor orbital, 2, for C1-H4 with the lone pair acceptor orbital, 6, for H3 is 114. kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H5 with the lone pair acceptor orbital, 6, for H3 is 285. kJ/mol.

The interaction of lone pair donor orbital, 6, for H3 with the antibonding acceptor orbital, 46, for C1-H2 is 35.4 kJ/mol.

The interaction of lone pair donor orbital, 6, for H3 with the antibonding acceptor orbital, 47, for C1-H4 is 85.8 kJ/mol.

The interaction of lone pair donor orbital, 6, for H3 with the antibonding acceptor orbital, 48, for C1-H5 is 35.4 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. Only the spin up electron orbital energies are given.

9 ----- -3.332 8 ----- -3.333

7 ----- -5.802

6 ----- -7.703

5 -^--- -16.87

4 -^-v- -20.06 3 -^-v- -20.06

2 -^-v- -26.92

1 -^-v- -276.6

## 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 = -40.0674065406 Hartrees