## H2N=N

 H3 \ N1 = N2 / H4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

N1 charge= 0.302
N2 charge=-0.500
H3 charge= 0.099
H4 charge= 0.099
with a dipole moment of 3.54551 Debye

## Bond Lengths:

between N1 and N2: distance=1.224 ang___ between N1 and H3: distance=1.065 ang___
between N1 and H4: distance=1.065 ang___ between N2 and H3: distance=2.024 ang___
between N2 and H4: distance=2.023 ang___

## Bond Angles:

for H3-N1-N2: angle=124.1 deg___ for H4-N1-N2: angle=124.1 deg___

## Bond Orders (Mulliken):

between N1 and N2: order=1.530___ between N1 and H3: order=0.830___
between N1 and H4: order=0.830___ between N2 and H3: order=0.051___
between N2 and H4: order=0.051___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for N1-N2 with 1.9997 electrons
__has 76.73% N 1 character in a p-pi orbital ( 99.91% p 0.09% d)
__has 23.27% N 2 character in a p-pi orbital ( 99.52% p 0.48% d)

2. A bonding orbital for N1-N2 with 1.9990 electrons
__has 57.24% N 1 character in a sp1.41 hybrid
__has 42.76% N 2 character in a sp2.35 hybrid

3. A bonding orbital for N1-H3 with 1.9931 electrons
__has 69.12% N 1 character in a sp2.37 hybrid
__has 30.88% H 3 character in a s orbital

4. A bonding orbital for N1-H4 with 1.9931 electrons
__has 69.12% N 1 character in a sp2.37 hybrid
__has 30.88% H 4 character in a s orbital

7. A lone pair orbital for N2 with 1.9901 electrons

8. A lone pair orbital for N2 with 1.8545 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

-With core pairs on: N 1 N 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 the second lone pair donor orbital, 8, for N2 with the antibonding acceptor orbital, 59, for N1-H3 is 147. kJ/mol.

The interaction of the second lone pair donor orbital, 8, for N2 with the antibonding acceptor orbital, 60, for N1-H4 is 147. 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.

12 ----- 3.849

11 ----- 2.373

10 ----- 0.226

9 ----- -2.815

8 -^-v- -4.439

7 -^-v- -9.303

6 -^-v- -10.45

5 -^-v- -13.89

4 -^-v- -17.77

3 -^-v- -25.90

2 -^-v- -377.5

1 -^-v- -380.4

## 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 = -110.6520028047 Hartrees

see J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, "Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces", Intern. J. of Quantum Chemistry, 14, 545-560, 1978.