H9 H7 \ / H8 - C6 H3 \ / N1 - C2 / | \ H10 H5 H4
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

N1 charge= 0.093
C2 charge=-0.372
H3 charge= 0.222
H4 charge= 0.227
H5 charge= 0.219
C6 charge=-0.370
H7 charge= 0.221
H8 charge= 0.226
H9 charge= 0.219
H10 charge= 0.312
with a dipole moment of 1.32090 Debye

## Bond Lengths:

between N1 and C2: distance=1.433 ang___ between N1 and C6: distance=1.433 ang___
between N1 and H10: distance=1.032 ang___ between C2 and H3: distance=1.099 ang___
between C2 and H4: distance=1.118 ang___ between C2 and H5: distance=1.110 ang___
between C6 and H7: distance=1.099 ang___ between C6 and H8: distance=1.118 ang___
between C6 and H9: distance=1.111 ang___

## Bond Angles:

for H3-C2-N1: angle=111.1 deg___ for H4-C2-N1: angle=109.3 deg___
for H5-C2-N1: angle=110.2 deg___ for C6-N1-C2: angle=124.8 deg___
for H7-C6-N1: angle=111.1 deg___ for H8-C6-N1: angle=109.3 deg___
for H9-C6-N1: angle=110.2 deg___ for H10-N1-C2: angle=117.5 deg___

## Bond Orders (Mulliken):

between N1 and C2: order=0.806___ between N1 and C6: order=0.806___
between N1 and H10: order=0.815___ between C2 and H3: order=0.962___
between C2 and H4: order=0.918___ between C2 and H5: order=0.938___
between C6 and H7: order=0.962___ between C6 and H8: order=0.918___
between C6 and H9: order=0.937___

## 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 N1-C2 with 0.9978 electrons
__has 66.45% N 1 character in a sp1.72 hybrid
__has 33.55% C 2 character in a s0.93 p3 hybrid

2. A bonding orbital for N1-C6 with 0.9978 electrons
__has 66.45% N 1 character in a sp1.72 hybrid
__has 33.55% C 6 character in a s0.93 p3 hybrid

3. A bonding orbital for N1-H10 with 0.9938 electrons
__has 73.66% N 1 character in a sp2.73 hybrid
__has 26.34% H10 character in a s orbital

4. A bonding orbital for C2-H3 with 0.9963 electrons
__has 61.49% C 2 character in a sp2.68 hybrid
__has 38.51% H 3 character in a s orbital

5. A bonding orbital for C2-H4 with 0.9981 electrons
__has 60.03% C 2 character in a s0.96 p3 hybrid
__has 39.97% H 4 character in a s orbital

6. A bonding orbital for C2-H5 with 0.9971 electrons
__has 60.70% C 2 character in a sp2.95 hybrid
__has 39.30% H 5 character in a s orbital

7. A bonding orbital for C6-H7 with 0.9963 electrons
__has 61.50% C 6 character in a sp2.68 hybrid
__has 38.50% H 7 character in a s orbital

8. A bonding orbital for C6-H8 with 0.9981 electrons
__has 60.05% C 6 character in a s0.96 p3 hybrid
__has 39.95% H 8 character in a s orbital

9. A bonding orbital for C6-H9 with 0.9972 electrons
__has 60.68% C 6 character in a sp2.96 hybrid
__has 39.32% H 9 character in a s orbital

13. A lone pair orbital for N1 with 0.9789 electrons
__made from a p-pi orbital (100.00% p)

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

#### Up Electrons

1. A bonding orbital for N1-C2 with 0.9980 electrons
__has 61.26% N 1 character in a sp1.74 hybrid
__has 38.74% C 2 character in a s0.97 p3 hybrid

2. A bonding orbital for N1-C6 with 0.9980 electrons
__has 61.26% N 1 character in a sp1.74 hybrid
__has 38.74% C 6 character in a s0.97 p3 hybrid

3. A bonding orbital for N1-H10 with 0.9942 electrons
__has 68.77% N 1 character in a sp2.69 hybrid
__has 31.23% H10 character in a s orbital

4. A bonding orbital for C2-H3 with 0.9951 electrons
__has 62.06% C 2 character in a sp2.73 hybrid
__has 37.94% H 3 character in a s orbital

5. A bonding orbital for C2-H4 with 0.9668 electrons
__has 64.65% C 2 character in a s0.94 p3 hybrid
__has 35.35% H 4 character in a s orbital

6. A bonding orbital for C2-H5 with 0.9778 electrons
__has 63.71% C 2 character in a s0.99 p3 hybrid
__has 36.29% H 5 character in a s orbital

7. A bonding orbital for C6-H7 with 0.9952 electrons
__has 62.04% C 6 character in a sp2.73 hybrid
__has 37.96% H 7 character in a s orbital

8. A bonding orbital for C6-H8 with 0.9671 electrons
__has 64.62% C 6 character in a s0.95 p3 hybrid
__has 35.38% H 8 character in a s orbital

9. A bonding orbital for C6-H9 with 0.9773 electrons
__has 63.75% C 6 character in a s0.99 p3 hybrid
__has 36.25% H 9 character in a s orbital

13. A lone pair orbital for N1 with 0.1023 electrons
__made from a p-pi orbital ( 99.98% p)

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

#### 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, 5, for C2-H4 with the lone pair acceptor orbital, 13, for N1 is 46.9 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H5 with the lone pair acceptor orbital, 13, for N1 is 27.1 kJ/mol.

The interaction of bonding donor orbital, 8, for C6-H8 with the lone pair acceptor orbital, 13, for N1 is 46.2 kJ/mol.

The interaction of bonding donor orbital, 9, for C6-H9 with the lone pair acceptor orbital, 13, for N1 is 27.9 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.

17 ----- -3.139
16 ----- -3.185

15 ----- -3.540

14 ----- -5.080

13 -^--- -12.74

12 -^-v- -15.65

11 -^-v- -15.85

10 -^-v- -15.98

9 -^-v- -18.02

8 -^-v- -18.18

7 -^-v- -19.54

6 -^-v- -22.42

5 -^-v- -24.55

4 -^-v- -30.49

3 -^-v- -273.3 2 -^-v- -273.3

1 -^-v- -386.4

## 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 = -134.9081017643 Hartrees