H6 H8 H7 \ | / C2 \ N1 / | \ H4 H3 H5
The multiplicity is 2.

## Atomic Charges and Dipole Moment

N1 charge= 0.333
C2 charge=-0.552
H3 charge=-0.069
H4 charge=-0.069
H5 charge=-0.070
H6 charge= 0.142
H7 charge= 0.142
H8 charge= 0.143
with a dipole moment of 0.04062 Debye

## Bond Lengths:

between N1 and C2: distance=1.615 ang___ between N1 and H3: distance=1.088 ang___
between N1 and H4: distance=1.089 ang___ between N1 and H5: distance=1.089 ang___
between C2 and H3: distance=2.250 ang___ between C2 and H4: distance=2.248 ang___
between C2 and H5: distance=2.251 ang___ between C2 and H6: distance=1.098 ang___
between C2 and H7: distance=1.099 ang___ between C2 and H8: distance=1.099 ang___

## Bond Angles:

for H3-N1-C2: angle=111.1 deg___ for H4-N1-C2: angle=111.0 deg___
for H5-N1-C2: angle=111.2 deg___ for H6-C2-N1: angle=106.6 deg___
for H7-C2-N1: angle=106.3 deg___ for H8-C2-N1: angle=106.4 deg___

## Bond Orders (Mulliken):

between N1 and C2: order=-1.809___ between N1 and H3: order=0.606___
between N1 and H4: order=0.605___ between N1 and H5: order=0.603___
between C2 and H3: order=0.373___ between C2 and H4: order=0.375___
between C2 and H5: order=0.377___ between C2 and H6: order=0.833___
between C2 and H7: order=0.833___ between C2 and H8: order=0.833___

## 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 0.9802 electrons
__has 62.02% N 1 character in a s0.72 p3 hybrid
__has 37.98% C 2 character in a s0.64 p3 hybrid

2. A bonding orbital for N1-H3 with 0.9263 electrons
__has 62.47% N 1 character in a sp2.55 hybrid
__has 37.53% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 0.9262 electrons
__has 62.46% N 1 character in a sp2.55 hybrid
__has 37.54% H 4 character in a s orbital

4. A bonding orbital for N1-H5 with 0.9261 electrons
__has 62.43% N 1 character in a sp2.54 hybrid
__has 37.57% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9974 electrons
__has 60.67% C 2 character in a sp2.60 hybrid
__has 39.33% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 0.9974 electrons
__has 60.67% C 2 character in a sp2.61 hybrid
__has 39.33% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 0.9974 electrons
__has 60.66% C 2 character in a sp2.61 hybrid
__has 39.34% H 8 character in a s orbital

10. A lone pair orbital for N1 with 0.9173 electrons

-With core pairs on: N 1 C 2 -

#### Up Electrons

1. A bonding orbital for N1-C2 with 0.9988 electrons
__has 66.69% N 1 character in a sp2.75 hybrid
__has 33.31% C 2 character in a s0.72 p3 hybrid

2. A bonding orbital for N1-H3 with 0.9982 electrons
__has 73.88% N 1 character in a s0.97 p3 hybrid
__has 26.12% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 0.9982 electrons
__has 73.87% N 1 character in a s0.97 p3 hybrid
__has 26.13% H 4 character in a s orbital

4. A bonding orbital for N1-H5 with 0.9982 electrons
__has 73.89% N 1 character in a s0.97 p3 hybrid
__has 26.11% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 0.9968 electrons
__has 60.20% C 2 character in a sp2.70 hybrid
__has 39.80% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 0.9968 electrons
__has 60.19% C 2 character in a sp2.71 hybrid
__has 39.81% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 0.9968 electrons
__has 60.19% C 2 character in a sp2.71 hybrid
__has 39.81% H 8 character in a s orbital

-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.

## 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.

14 ----- 2.772

13 ----- 1.392 12 ----- 1.389

11 ----- 0.955

10 -^--- -0.742

9 -^-v- -9.621 8 -^-v- -9.622

7 -^-v- -10.79

6 -^-v- -12.66 5 -^-v- -12.66

4 -^-v- -16.81

3 -^-v- -22.63

2 -^-v- -267.1

1 -^-v- -378.8

## 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 = -96.3708360667 Hartrees