H3 H6 H5 \ | / N1 - C2 \ H4
The multiplicity is 2.

## Atomic Charges and Dipole Moment

N1 charge=-0.655
C2 charge= 0.387
H3 charge= 0.332
H4 charge=-0.020
H5 charge=-0.022
H6 charge=-0.021
with a dipole moment of 2.32505 Debye

## Bond Lengths:

between N1 and C2: distance=1.445 ang___ between N1 and H3: distance=1.039 ang___
between C2 and H4: distance=1.103 ang___ between C2 and H5: distance=1.116 ang___
between C2 and H6: distance=1.116 ang___

## Bond Angles:

for H3-N1-C2: angle=106.9 deg___ for H4-C2-N1: angle=111.0 deg___
for H5-C2-N1: angle=112.0 deg___ for H6-C2-N1: angle=111.8 deg___

## Bond Orders (Mulliken):

between N1 and C2: order=0.877___ between N1 and H3: order=0.903___
between C2 and H4: order=0.975___ between C2 and H5: order=0.963___
between C2 and H6: order=0.963___

## 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 0.9989 electrons
__has 58.37% N 1 character in a sp2.47 hybrid
__has 41.63% C 2 character in a sp2.62 hybrid

2. A bonding orbital for N1-H3 with 0.9927 electrons
__has 65.91% N 1 character in a s0.70 p3 hybrid
__has 34.09% H 3 character in a s orbital

3. A bonding orbital for C2-H4 with 0.9972 electrons
__has 58.98% C 2 character in a sp2.88 hybrid
__has 41.02% H 4 character in a s orbital

4. A bonding orbital for C2-H5 with 0.9988 electrons
__has 56.86% C 2 character in a s0.92 p3 hybrid
__has 43.14% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9988 electrons
__has 56.84% C 2 character in a s0.92 p3 hybrid
__has 43.16% H 6 character in a s orbital

8. A lone pair orbital for N1 with 0.9906 electrons

9. A lone pair orbital for N1 with 0.9801 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

-With core pairs on: N 1 C 2 -

#### Up Electrons

1. A bonding orbital for N1-C2 with 0.9989 electrons
__has 53.49% N 1 character in a sp2.19 hybrid
__has 46.51% C 2 character in a sp2.54 hybrid

2. A bonding orbital for N1-H3 with 0.9932 electrons
__has 61.02% N 1 character in a s0.80 p3 hybrid
__has 38.98% H 3 character in a s orbital

3. A bonding orbital for C2-H4 with 0.9970 electrons
__has 59.36% C 2 character in a sp2.98 hybrid
__has 40.64% H 4 character in a s orbital

4. A bonding orbital for C2-H5 with 0.9857 electrons
__has 60.71% C 2 character in a s0.92 p3 hybrid
__has 39.29% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9855 electrons
__has 60.73% C 2 character in a s0.92 p3 hybrid
__has 39.27% H 6 character in a s orbital

8. A lone pair orbital for N1 with 0.9892 electrons

-With core pairs on: N 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.

The interaction of bonding donor orbital, 4, for C2-H5 with the second lone pair acceptor orbital, 9, for N1 is 23.1 kJ/mol.

The interaction of bonding donor orbital, 5, for C2-H6 with the second lone pair acceptor orbital, 9, for N1 is 23.5 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.

13 ----- 3.519

12 ----- 3.087

11 ----- 1.934

10 ----- 1.114

9 -^--- -5.992

8 -^-v- -6.649

7 -^-v- -9.921

6 -^-v- -10.75

5 -^-v- -11.68

4 -^-v- -16.03

3 -^-v- -21.71

2 -^-v- -267.0

1 -^-v- -377.7

## 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 = -95.2239571788 Hartrees