H3 | H5 - C1 H2 - H6 | H4
The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.650
H2 charge=-0.031
H3 charge= 0.222
H4 charge= 0.222
H5 charge= 0.222
H6 charge= 0.015
with a dipole moment of 0.08728 Debye

## Bond Lengths:

between C1 and H3: distance=1.092 ang___ between C1 and H4: distance=1.092 ang___
between C1 and H5: distance=1.092 ang___ between H2 and H6: distance=0.756 ang___

## Bond Angles:

for H3-C1-H2: angle=89.81 deg___ for H4-C1-H2: angle=91.17 deg___
for H5-C1-H2: angle=90.57 deg___ for H6-H2-C1: angle=178.7 deg___

## Bond Orders (Mulliken):

between C1 and H3: order=0.951___ between C1 and H4: order=0.951___
between C1 and H5: order=0.951___ between H2 and H6: order=1.007___

## 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-H3 with 0.9990 electrons
__has 60.26% C 1 character in a sp1.99 hybrid
__has 39.74% H 3 character in a s orbital

2. A bonding orbital for C1-H4 with 0.9990 electrons
__has 60.26% C 1 character in a sp1.99 hybrid
__has 39.74% H 4 character in a s orbital

3. A bonding orbital for C1-H5 with 0.9990 electrons
__has 60.26% C 1 character in a sp1.99 hybrid
__has 39.74% H 5 character in a s orbital

4. A bonding orbital for H2-H6 with 0.9997 electrons
__has 49.24% H 2 character in a s orbital
__has 50.76% H 6 character in a s orbital

6. A lone pair orbital for C1 with 0.9951 electrons

-With core pairs on: C 1 -

#### Up Electrons

1. A bonding orbital for C1-H3 with 0.9998 electrons
__has 54.75% C 1 character in a sp2.00 hybrid
__has 45.25% H 3 character in a s orbital

2. A bonding orbital for C1-H4 with 0.9998 electrons
__has 54.76% C 1 character in a sp2.00 hybrid
__has 45.24% H 4 character in a s orbital

3. A bonding orbital for C1-H5 with 0.9998 electrons
__has 54.76% C 1 character in a sp2.00 hybrid
__has 45.24% H 5 character in a s orbital

4. A bonding orbital for H2-H6 with 0.9988 electrons
__has 50.12% H 2 character in a s orbital
__has 49.88% H 6 character in a s orbital

-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, 4, for H2-H6 with the lone pair acceptor orbital, 6, for C1 is 2.63 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.

10 ----- 3.349 9 ----- 3.344

8 ----- 2.345

7 ----- 1.876

6 -^--- -5.427

5 -^-v- -10.02

4 -^-v- -10.35 3 -^-v- -10.36

2 -^-v- -16.79

1 -^-v- -266.8

## 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 = -41.0263862923 Hartrees