## --ONH2->O, H2NO2-, Hydroxylamine oxide anion

 O3 \ N1 - H2 / | O4 H5
The ion charge is -1.

## Atomic Charges and Dipole Moment

N1 charge= 0.500
H2 charge= 0.075
O3 charge=-0.826
O4 charge=-0.826
H5 charge= 0.077
with a dipole moment of 3.76330 Debye

## Bond Lengths:

between N1 and H2: distance=1.054 ang___ between N1 and O3: distance=1.390 ang___
between N1 and O4: distance=1.391 ang___ between N1 and H5: distance=1.054 ang___
between O3 and O4: distance=2.419 ang___

## Bond Angles:

for O3-N1-H2: angle=107.3 deg___ for O4-N1-H2: angle=107.3 deg___
for H5-N1-H2: angle=105.6 deg___

## Bond Orders (Mulliken):

between N1 and H2: order=0.914___ between N1 and O3: order=0.927___
between N1 and O4: order=0.927___ between N1 and H5: order=0.914___
between O3 and O4: order=-0.190___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for N1-H2 with 1.9957 electrons
__has 66.17% N 1 character in a s0.80 p3 hybrid
__has 33.83% H 2 character in a s orbital

2. A bonding orbital for N1-O3 with 1.9958 electrons
__has 56.00% N 1 character in a sp2.41 hybrid
__has 44.00% O 3 character in a s0.48 p3 hybrid

3. A bonding orbital for N1-O4 with 1.9958 electrons
__has 56.02% N 1 character in a sp2.41 hybrid
__has 43.98% O 4 character in a s0.48 p3 hybrid

4. A bonding orbital for N1-H5 with 1.9957 electrons
__has 66.17% N 1 character in a s0.80 p3 hybrid
__has 33.83% H 5 character in a s orbital

8. A lone pair orbital for O3 with 1.9944 electrons

9. A lone pair orbital for O3 with 1.9620 electrons
__made from a p-pi orbital ( 99.97% p)

10. A lone pair orbital for O3 with 1.9439 electrons

11. A lone pair orbital for O4 with 1.9944 electrons

12. A lone pair orbital for O4 with 1.9621 electrons
__made from a p-pi orbital ( 99.97% p)

13. A lone pair orbital for O4 with 1.9441 electrons

-With core pairs on: N 1 O 3 O 4 -

#### 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, 9, for O3 with the antibonding acceptor orbital, 81, for N1-H2 is 34.4 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O3 with the antibonding acceptor orbital, 84, for N1-H5 is 34.4 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O3 with the antibonding acceptor orbital, 83, for N1-O4 is 72.5 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O4 with the antibonding acceptor orbital, 81, for N1-H2 is 34.3 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O4 with the antibonding acceptor orbital, 84, for N1-H5 is 34.3 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O4 with the antibonding acceptor orbital, 82, for N1-O3 is 72.3 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.

17 ----- 8.743
16 ----- 8.063
15 ----- 7.429

14 ----- 5.863

13 -^-v- 1.587

12 -^-v- 1.203

11 -^-v- 0.879

10 -^-v- 0.722

9 -^-v- -4.208

8 -^-v- -5.214

7 -^-v- -7.812

6 -^-v- -11.53

5 -^-v- -16.01

4 -^-v- -20.49

3 -^-v- -375.5

2 -^-v- -498.4 1 -^-v- -498.4

## 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 = -206.3842913071 Hartrees