HNO2, Nitrous acid

 O3 \\ N1 - O2 | 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= 0.033
O2 charge=-0.339
O3 charge=-0.047
H4 charge= 0.352
with a dipole moment of 2.00448 Debye

Bond Lengths:

between N1 and O2: distance=1.497 ang___ between N1 and O3: distance=1.182 ang___
between O2 and H4: distance=0.983 ang___

Bond Angles:

for O3-N1-O2: angle=110.5 deg___ for H4-O2-N1: angle=100.9 deg___

Bond Orders (Mulliken):

between N1 and O2: order=0.810___ between N1 and O3: order=1.872___
between O2 and H4: order=0.859___

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-O2 with 1.9932 electrons
__has 40.06% N 1 character in a s0.43 p3 hybrid
__has 59.94% O 2 character in a s0.51 p3 hybrid

2. A bonding orbital for N1-O3 with 1.9994 electrons
__has 38.10% N 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 61.90% O 3 character in a p-pi orbital ( 99.73% p 0.27% d)

3. A bonding orbital for N1-O3 with 1.9969 electrons
__has 43.78% N 1 character in a sp2.37 hybrid
__has 56.22% O 3 character in a sp2.37 hybrid

4. A bonding orbital for O2-H4 with 1.9929 electrons
__has 73.59% O 2 character in a s0.85 p3 hybrid
__has 26.41% H 4 character in a s orbital

8. A lone pair orbital for N1 with 1.9968 electrons

9. A lone pair orbital for O2 with 1.9974 electrons

10. A lone pair orbital for O2 with 1.9257 electrons
__made from a p-pi orbital ( 99.95% p)

11. A lone pair orbital for O3 with 1.9932 electrons

12. A lone pair orbital for O3 with 1.8829 electrons

75. A antibonding orbital for N1-O2 with 0.1069 electrons
__has 59.94% N 1 character in a s0.43 p3 hybrid
__has 40.06% O 2 character in a s0.51 p3 hybrid

-With core pairs on: N 1 O 2 O 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 the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 76, for N1-O3 is 119. kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 75, for N1-O2 is 245. 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.

16 ----- 4.671

15 ----- 0.823

14 ----- -0.113

13 ----- -4.083

12 -^-v- -6.934

11 -^-v- -8.570

10 -^-v- -10.33

9 -^-v- -12.42

8 -^-v- -12.82

7 -^-v- -14.04

6 -^-v- -16.93

5 -^-v- -26.00

4 -^-v- -30.96

3 -^-v- -382.3

2 -^-v- -508.2

1 -^-v- -509.1

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 = -205.8024119714 Hartrees