N2H2 triplet state

 N3 \ N1 - H2 / H4
The multiplicity is 3.

Atomic Charges and Dipole Moment

N1 charge=-0.487
H2 charge= 0.343
N3 charge=-0.201
H4 charge= 0.345
with a dipole moment of 3.04712 Debye

Bond Lengths:

between N1 and H2: distance=1.032 ang___ between N1 and N3: distance=1.354 ang___
between N1 and H4: distance=1.032 ang___

Bond Angles:

for N3-N1-H2: angle=114.2 deg___ for H4-N1-H2: angle=111.5 deg___

Bond Orders (Mulliken):

between N1 and H2: order=0.901___ between N1 and N3: order=1.022___
between N1 and H4: order=0.901___

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-H2 with 0.9983 electrons
__has 67.31% N 1 character in a sp2.73 hybrid
__has 32.69% H 2 character in a s orbital

2. A bonding orbital for N1-N3 with 0.9991 electrons
__has 54.40% N 1 character in a sp2.38 hybrid
__has 45.60% N 3 character in a s0.69 p3 hybrid

3. A bonding orbital for N1-H4 with 0.9983 electrons
__has 67.31% N 1 character in a sp2.73 hybrid
__has 32.69% H 4 character in a s orbital

6. A lone pair orbital for N1 with 0.9966 electrons
__made from a s0.63 p3 hybrid

7. A lone pair orbital for N3 with 0.9992 electrons

8. A lone pair orbital for N3 with 0.9910 electrons
__made from a s0.22 p3 hybrid

9. A lone pair orbital for N3 with 0.9780 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

-With core pairs on: N 1 N 3 -

Up Electrons

1. A bonding orbital for N1-H2 with 0.9895 electrons
__has 70.50% N 1 character in a sp2.17 hybrid
__has 29.50% H 2 character in a s orbital

2. A bonding orbital for N1-N3 with 0.9952 electrons
__has 88.32% N 1 character in a s0.10 p3 hybrid
__has 11.68% N 3 character in a p3 hybrid

3. A bonding orbital for N1-N3 with 0.9964 electrons
__has 61.09% N 1 character in a sp1.93 hybrid
__has 38.91% N 3 character in a sp2.84 hybrid

4. A bonding orbital for N1-H4 with 0.9895 electrons
__has 70.50% N 1 character in a sp2.17 hybrid
__has 29.50% H 4 character in a s orbital

7. A lone pair orbital for N3 with 0.9974 electrons

-With core pairs on: N 1 N 3 -

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, 1, for N1-H2 with the second lone pair acceptor orbital, 8, for N3 is 20.2 kJ/mol.

The interaction of bonding donor orbital, 4, for N1-H4 with the second lone pair acceptor orbital, 8, for N3 is 20.2 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 ----- 6.432

12 ----- 3.018

11 ----- 2.540

10 ----- 0.676

9 -^--- -4.344

8 -^--- -6.413

7 -^-v- -9.414

6 -^-v- -10.37

5 -^-v- -13.70

4 -^-v- -17.66

3 -^-v- -24.85

2 -^-v- -378.7

1 -^-v- -378.9

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 = -110.6292851162 Hartrees