H7 H8 \ / C6 H3 / \ / H9 C1 - C2 // | \ H12 - C10 H5 H4 \ H11
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge= 0.503
C2 charge=-0.606
H3 charge= 0.253
H4 charge= 0.222
H5 charge= 0.253
C6 charge=-0.549
H7 charge= 0.230
H8 charge= 0.217
H9 charge= 0.230
C10 charge=-0.155
H11 charge= 0.205
H12 charge= 0.194
with a dipole moment of 0.45758 Debye

## Bond Lengths:

between C1 and C2: distance=1.470 ang___ between C1 and H4: distance=2.177 ang___
between C1 and C6: distance=1.476 ang___ between C1 and H8: distance=2.174 ang___
between C1 and C10: distance=1.428 ang___ between C2 and H3: distance=1.116 ang___
between C2 and H4: distance=1.099 ang___ between C2 and H5: distance=1.116 ang___
between C2 and C6: distance=2.562 ang___ between C2 and C10: distance=2.515 ang___
between C6 and H7: distance=1.116 ang___ between C6 and H8: distance=1.099 ang___
between C6 and H9: distance=1.115 ang___ between C10 and H11: distance=1.097 ang___
between C10 and H12: distance=1.098 ang___

## Bond Angles:

for H3-C2-C1: angle=109.6 deg___ for H4-C2-C1: angle=115.1 deg___
for H5-C2-C1: angle=109.6 deg___ for C6-C1-C2: angle=120.8 deg___
for H7-C6-C1: angle=110.0 deg___ for H8-C6-C1: angle=114.3 deg___
for H9-C6-C1: angle=110.0 deg___ for C10-C1-C2: angle=120.4 deg___
for H11-C10-C1: angle=121.1 deg___ for H12-C10-C1: angle=120.7 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.709___ between C1 and H4: order=-0.121___
between C1 and C6: order=0.749___ between C1 and H8: order=-0.066___
between C1 and C10: order=1.175___ between C2 and H3: order=0.900___
between C2 and H4: order=1.048___ between C2 and H5: order=0.900___
between C2 and C6: order=0.051___ between C2 and C10: order=0.170___
between C6 and H7: order=0.928___ between C6 and H8: order=0.984___
between C6 and H9: order=0.928___ between C10 and H11: order=0.922___
between C10 and H12: order=0.942___

## 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 0.9943 electrons
__has 51.69% C 1 character in a sp1.90 hybrid
__has 48.31% C 2 character in a sp2.40 hybrid

2. A bonding orbital for C1-C6 with 0.9941 electrons
__has 51.64% C 1 character in a sp1.94 hybrid
__has 48.36% C 6 character in a sp2.41 hybrid

3. A bonding orbital for C1-C10 with 0.9953 electrons
__has 50.33% C 1 character in a sp2.15 hybrid
__has 49.67% C10 character in a sp1.69 hybrid

4. A bonding orbital for C1-C10 with 0.9912 electrons
__has 33.24% C 1 character in a p-pi orbital ( 99.68% p 0.32% d)
__has 66.76% C10 character in a p-pi orbital ( 99.83% p 0.17% d)

5. A bonding orbital for C2-H3 with 0.9817 electrons
__has 62.32% C 2 character in a s0.87 p3 hybrid
__has 37.68% H 3 character in a s orbital

6. A bonding orbital for C2-H4 with 0.9951 electrons
__has 62.00% C 2 character in a sp2.85 hybrid
__has 38.00% H 4 character in a s orbital

7. A bonding orbital for C2-H5 with 0.9817 electrons
__has 62.32% C 2 character in a s0.86 p3 hybrid
__has 37.68% H 5 character in a s orbital

8. A bonding orbital for C6-H7 with 0.9845 electrons
__has 62.30% C 6 character in a s0.86 p3 hybrid
__has 37.70% H 7 character in a s orbital

9. A bonding orbital for C6-H8 with 0.9949 electrons
__has 62.38% C 6 character in a sp2.84 hybrid
__has 37.62% H 8 character in a s orbital

10. A bonding orbital for C6-H9 with 0.9846 electrons
__has 62.30% C 6 character in a s0.87 p3 hybrid
__has 37.70% H 9 character in a s orbital

11. A bonding orbital for C10-H11 with 0.9947 electrons
__has 62.44% C10 character in a sp2.15 hybrid
__has 37.56% H11 character in a s orbital

12. A bonding orbital for C10-H12 with 0.9946 electrons
__has 62.26% C10 character in a sp2.18 hybrid
__has 37.74% H12 character in a s orbital

-With core pairs on: C 1 C 2 C 6 C10 -

#### Up Electrons

1. A bonding orbital for C1-C2 with 0.9945 electrons
__has 50.72% C 1 character in a sp1.93 hybrid
__has 49.28% C 2 character in a sp2.36 hybrid

2. A bonding orbital for C1-C6 with 0.9943 electrons
__has 50.73% C 1 character in a sp1.97 hybrid
__has 49.27% C 6 character in a sp2.38 hybrid

3. A bonding orbital for C1-C10 with 0.9950 electrons
__has 52.32% C 1 character in a sp2.08 hybrid
__has 47.68% C10 character in a sp1.72 hybrid

4. A bonding orbital for C2-H3 with 0.9686 electrons
__has 63.82% C 2 character in a s0.86 p3 hybrid
__has 36.18% H 3 character in a s orbital

5. A bonding orbital for C2-H4 with 0.9951 electrons
__has 62.07% C 2 character in a sp2.86 hybrid
__has 37.93% H 4 character in a s orbital

6. A bonding orbital for C2-H5 with 0.9685 electrons
__has 63.83% C 2 character in a s0.86 p3 hybrid
__has 36.17% H 5 character in a s orbital

7. A bonding orbital for C6-H7 with 0.9684 electrons
__has 63.35% C 6 character in a s0.86 p3 hybrid
__has 36.65% H 7 character in a s orbital

8. A bonding orbital for C6-H8 with 0.9952 electrons
__has 62.30% C 6 character in a sp2.85 hybrid
__has 37.70% H 8 character in a s orbital

9. A bonding orbital for C6-H9 with 0.9685 electrons
__has 63.35% C 6 character in a s0.86 p3 hybrid
__has 36.65% H 9 character in a s orbital

10. A bonding orbital for C10-H11 with 0.9953 electrons
__has 58.84% C10 character in a sp2.14 hybrid
__has 41.16% H11 character in a s orbital

11. A bonding orbital for C10-H12 with 0.9952 electrons
__has 58.68% C10 character in a sp2.17 hybrid
__has 41.32% H12 character in a s orbital

16. A lone pair orbital for C1 with 0.1088 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on: C 1 C 2 C 6 C10 -

#### 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 C2-H3 with the lone pair acceptor orbital, 16, for C1 is 37.2 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H5 with the lone pair acceptor orbital, 16, for C1 is 37.3 kJ/mol.

The interaction of bonding donor orbital, 7, for C6-H7 with the lone pair acceptor orbital, 16, for C1 is 36.3 kJ/mol.

The interaction of bonding donor orbital, 9, for C6-H9 with the lone pair acceptor orbital, 16, for C1 is 36.1 kJ/mol.

The interaction of lone pair donor orbital, 16, for C1 with the lone pair acceptor orbital, 17, for C10 is 59.9 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.

20 ----- -2.712

19 ----- -2.868

18 ----- -3.618

17 ----- -8.325

16 -^--- -12.99

15 -^-v- -14.75

14 -^-v- -15.02

13 -^-v- -15.14

12 -^-v- -15.26

11 -^-v- -16.76

10 -^-v- -17.34

9 -^-v- -17.58

8 -^-v- -19.30

7 -^-v- -23.17

6 -^-v- -23.30

5 -^-v- -26.82

4 -^-v- -272.0
3 -^-v- -272.1

2 -^-v- -273.9

1 -^-v- -274.5

## 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 = -156.9394476178 Hartrees

Note: The results for a higher energy conformer are also available.