## HNO triplet (*see note)

 H3 - N1 = O2
The multiplicity is 3.

## Atomic Charges and Dipole Moment

N1 charge=-0.248
O2 charge=-0.121
H3 charge= 0.370
with a dipole moment of 2.56654 Debye

## Bond Lengths:

between N1 and O2: distance=1.237 ang___ between N1 and H3: distance=1.006 ang___
between O2 and H3: distance=2.243 ang___

## Bond Angles:

for H3-N1-O2: angle=179.9 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=1.541___ between N1 and H3: order=0.770___
between O2 and H3: order=0.060___

## 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-O2 with 0.9984 electrons
__has 50.82% N 1 character in a sp1.18 hybrid
__has 49.18% O 2 character in a s0.73 p3 hybrid

2. A bonding orbital for N1-H3 with 0.9948 electrons
__has 77.29% N 1 character in a sp0.82 hybrid
__has 22.71% H 3 character in a s orbital

5. A lone pair orbital for N1 with 0.9948 electrons
__made from a p-pi orbital ( 99.98% p)

6. A lone pair orbital for N1 with 0.9948 electrons
__made from a p-pi orbital ( 99.98% p)

7. A lone pair orbital for O2 with 0.9944 electrons
__made from a p-pi orbital ( 99.96% p)

8. A lone pair orbital for O2 with 0.9944 electrons
__made from a p-pi orbital ( 99.96% p)

9. A lone pair orbital for O2 with 0.9938 electrons

-With core pairs on: N 1 O 2 -

#### Up Electrons

1. A bonding orbital for N1-O2 with 0.9999 electrons
__has 35.12% N 1 character in a p-pi orbital ( 99.65% p 0.35% d)
__has 64.88% O 2 character in a p-pi orbital ( 99.80% p 0.20% d)

2. A bonding orbital for N1-O2 with 0.9999 electrons
__has 35.12% N 1 character in a p-pi orbital ( 99.65% p 0.35% d)
__has 64.88% O 2 character in a p-pi orbital ( 99.80% p 0.20% d)

3. A bonding orbital for N1-O2 with 0.9996 electrons
__has 47.13% N 1 character in a sp1.14 hybrid
__has 52.87% O 2 character in a sp2.70 hybrid

4. A bonding orbital for N1-H3 with 0.9980 electrons
__has 68.07% N 1 character in a sp0.87 hybrid
__has 31.93% H 3 character in a s orbital

7. A lone pair orbital for O2 with 0.9938 electrons

-With core pairs on: N 1 O 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.

13 ----- 6.336 12 ----- 6.332

11 ----- 4.684

10 ----- -0.521

9 -^--- -5.000 8 -^--- -5.000

7 -^-v- -11.46 6 -^-v- -11.46

5 -^-v- -13.54

4 -^-v- -19.43

3 -^-v- -28.84

2 -^-v- -379.8

1 -^-v- -508.9

## 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 = -130.4799695275 Hartrees

*Note: HNO singlet is lower in energy.