H5 H4 \ | C3 / | H7 - C1 - C2 / \ H8 H6
The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.303
C2 charge=-0.198
C3 charge=-0.303
H4 charge= 0.160
H5 charge= 0.160
H6 charge= 0.163
H7 charge= 0.160
H8 charge= 0.160
with a dipole moment of 0.73693 Debye

## Bond Lengths:

between C1 and C2: distance=1.473 ang___ between C1 and C3: distance=1.548 ang___
between C1 and H7: distance=1.099 ang___ between C1 and H8: distance=1.099 ang___
between C2 and C3: distance=1.473 ang___ between C2 and H6: distance=1.091 ang___
between C3 and H4: distance=1.099 ang___ between C3 and H5: distance=1.099 ang___

## Bond Angles:

for C3-C2-C1: angle=63.41 deg___ for H4-C3-C2: angle=119.2 deg___
for H5-C3-C2: angle=119.2 deg___ for H6-C2-C1: angle=132.7 deg___
for H7-C1-C2: angle=119.2 deg___ for H8-C1-C2: angle=119.1 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.916___ between C1 and C3: order=0.752___
between C1 and H7: order=0.971___ between C1 and H8: order=0.969___
between C2 and C3: order=0.916___ between C2 and H6: order=0.952___
between C3 and H4: order=0.969___ between C3 and H5: order=0.971___

## 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 0.9878 electrons
__has 50.56% C 1 character in a s0.93 p3 hybrid
__has 49.44% C 2 character in a sp2.95 hybrid

2. A bonding orbital for C1-C3 with 0.9842 electrons
__has 50.00% C 1 character in a s0.77 p3 hybrid
__has 50.00% C 3 character in a s0.77 p3 hybrid

3. A bonding orbital for C1-H7 with 0.9968 electrons
__has 59.12% C 1 character in a sp2.57 hybrid
__has 40.88% H 7 character in a s orbital

4. A bonding orbital for C1-H8 with 0.9975 electrons
__has 59.19% C 1 character in a sp2.58 hybrid
__has 40.81% H 8 character in a s orbital

5. A bonding orbital for C2-C3 with 0.9878 electrons
__has 49.44% C 2 character in a sp2.95 hybrid
__has 50.56% C 3 character in a s0.93 p3 hybrid

6. A bonding orbital for C2-H6 with 0.9944 electrons
__has 60.59% C 2 character in a sp2.17 hybrid
__has 39.41% H 6 character in a s orbital

7. A bonding orbital for C3-H4 with 0.9975 electrons
__has 59.19% C 3 character in a sp2.58 hybrid
__has 40.81% H 4 character in a s orbital

8. A bonding orbital for C3-H5 with 0.9968 electrons
__has 59.11% C 3 character in a sp2.57 hybrid
__has 40.89% H 5 character in a s orbital

12. A lone pair orbital for C2 with 0.9693 electrons
__made from a s0.66 p3 hybrid

-With core pairs on: C 1 C 2 C 3 -

#### Up Electrons

1. A bonding orbital for C1-C2 with 0.9884 electrons
__has 55.09% C 1 character in a s0.96 p3 hybrid
__has 44.91% C 2 character in a sp2.36 hybrid

2. A bonding orbital for C1-C3 with 0.9715 electrons
__has 50.00% C 1 character in a s0.76 p3 hybrid
__has 50.00% C 3 character in a s0.76 p3 hybrid

3. A bonding orbital for C1-H7 with 0.9899 electrons
__has 61.42% C 1 character in a sp2.65 hybrid
__has 38.58% H 7 character in a s orbital

4. A bonding orbital for C1-H8 with 0.9911 electrons
__has 60.93% C 1 character in a sp2.55 hybrid
__has 39.07% H 8 character in a s orbital

5. A bonding orbital for C2-C3 with 0.9884 electrons
__has 44.91% C 2 character in a sp2.36 hybrid
__has 55.09% C 3 character in a s0.96 p3 hybrid

6. A bonding orbital for C2-H6 with 0.9977 electrons
__has 57.15% C 2 character in a sp1.61 hybrid
__has 42.85% H 6 character in a s orbital

7. A bonding orbital for C3-H4 with 0.9911 electrons
__has 60.93% C 3 character in a sp2.55 hybrid
__has 39.07% H 4 character in a s orbital

8. A bonding orbital for C3-H5 with 0.9899 electrons
__has 61.42% C 3 character in a sp2.65 hybrid
__has 38.58% H 5 character in a s orbital

-With core pairs on: C 1 C 2 C 3 -

#### 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, 2, for C1-C3 with the lone pair acceptor orbital, 12, for C2 is 34.4 kJ/mol.

The interaction of bonding donor orbital, 2, for C1-C3 with the antibonding acceptor orbital, 100, for C2-H6 is 27.6 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.

16 ----- 2.316
15 ----- 2.211

14 ----- 1.568
13 ----- 1.492

12 -^--- -4.790

11 -^-v- -7.559

10 -^-v- -7.791

9 -^-v- -8.892

8 -^-v- -11.41

7 -^-v- -12.08

6 -^-v- -14.13

5 -^-v- -14.78

4 -^-v- -21.34

3 -^-v- -266.6 2 -^-v- -266.6

1 -^-v- -266.9

## 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 = -117.2487587651 Hartrees