H3 H6 \ / C1 = C2 / \ H4 H5
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge= 0.042
C2 charge= 0.039
H3 charge= 0.228
H4 charge= 0.228
H5 charge= 0.229
H6 charge= 0.229
with a dipole moment of 0.00223 Debye

## Bond Lengths:

between C1 and C2: distance=1.380 ang___ between C1 and H3: distance=1.107 ang___
between C1 and H4: distance=1.107 ang___ between C2 and H5: distance=1.107 ang___
between C2 and H6: distance=1.107 ang___

## Bond Angles:

for H3-C1-C2: angle=121.7 deg___ for H4-C1-C2: angle=121.7 deg___
for H5-C2-C1: angle=121.7 deg___ for H6-C2-C1: angle=121.6 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=1.533___ between C1 and H3: order=0.911___
between C1 and H4: order=0.911___ between C2 and H5: order=0.911___
between C2 and H6: order=0.911___

## 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-C2 with 0.9997 electrons
__has 50.00% C 1 character in a p3 hybrid
__has 50.00% C 2 character in a p3 hybrid

2. A bonding orbital for C1-C2 with 0.9995 electrons
__has 50.00% C 1 character in a sp1.69 hybrid
__has 50.00% C 2 character in a sp1.69 hybrid

3. A bonding orbital for C1-H3 with 0.9954 electrons
__has 63.01% C 1 character in a sp2.16 hybrid
__has 36.99% H 3 character in a s orbital

4. A bonding orbital for C1-H4 with 0.9954 electrons
__has 63.02% C 1 character in a sp2.16 hybrid
__has 36.98% H 4 character in a s orbital

5. A bonding orbital for C2-H5 with 0.9954 electrons
__has 63.02% C 2 character in a sp2.16 hybrid
__has 36.98% H 5 character in a s orbital

6. A bonding orbital for C2-H6 with 0.9954 electrons
__has 63.01% C 2 character in a sp2.16 hybrid
__has 36.99% H 6 character in a s orbital

-With core pairs on: C 1 C 2 -

#### Up Electrons

1. A bonding orbital for C1-C2 with 0.9997 electrons
__has 50.00% C 1 character in a sp1.69 hybrid
__has 50.00% C 2 character in a sp1.69 hybrid

2. A bonding orbital for C1-H3 with 0.9891 electrons
__has 61.53% C 1 character in a sp2.17 hybrid
__has 38.47% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9890 electrons
__has 61.53% C 1 character in a sp2.17 hybrid
__has 38.47% H 4 character in a s orbital

4. A bonding orbital for C2-H5 with 0.9891 electrons
__has 61.53% C 2 character in a sp2.17 hybrid
__has 38.47% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9890 electrons
__has 61.53% C 2 character in a sp2.17 hybrid
__has 38.47% H 6 character in a s orbital

-With core pairs on: C 1 C 2 -

#### 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. Only the spin up electron orbital energies are given.

12 ----- -3.699

11 ----- -4.182 10 ----- -4.191

9 ----- -10.59

8 -^--- -14.82

7 -^-v- -17.40

6 -^-v- -18.68

5 -^-v- -19.50

4 -^-v- -22.47

3 -^-v- -27.46

2 -^-v- -275.8
1 -^-v- -275.8

## 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 = -78.2281784384 Hartrees