HONH2->O, H3NO2

H3O5
| /
O1 - N2 - H6
|
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

O1 charge=-0.640
N2 charge= 0.019
H3 charge= 0.435
H4 charge= 0.313
O5 charge=-0.431
H6 charge= 0.304
with a dipole moment of 2.06190 Debye

Bond Lengths:

between O1 and N2: distance=1.660 ang___ between O1 and H3: distance=0.983 ang___
between N2 and H4: distance=1.043 ang___ between N2 and O5: distance=1.276 ang___
between N2 and H6: distance=1.043 ang___

Bond Angles:

for H3-O1-N2: angle=97.35 deg___ for H4-N2-O1: angle=95.22 deg___
for O5-N2-O1: angle=116.7 deg___ for H6-N2-O1: angle=95.74 deg___

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Bond Orders (Mulliken):

between O1 and N2: order=0.697___ between O1 and H3: order=0.855___
between N2 and H4: order=0.842___ between N2 and O5: order=1.142___
between N2 and H6: order=0.840___

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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 O1-N2 with 1.9917 electrons
__has 55.22% O 1 character in a s0.30 p3 hybrid
__has 44.78% N 2 character in a s0.47 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9967 electrons
__has 74.04% O 1 character in a s0.90 p3 hybrid
__has 25.96% H 3 character in a s orbital

3. A bonding orbital for N2-H4 with 1.9943 electrons
__has 70.57% N 2 character in a sp2.77 hybrid
__has 29.43% H 4 character in a s orbital

4. A bonding orbital for N2-O5 with 1.9960 electrons
__has 53.59% N 2 character in a sp1.92 hybrid
__has 46.41% O 5 character in a s0.72 p3 hybrid

5. A bonding orbital for N2-H6 with 1.9943 electrons
__has 70.51% N 2 character in a sp2.77 hybrid
__has 29.49% H 6 character in a s orbital

9. A lone pair orbital for O1 with 1.9959 electrons
__made from a s0.17 p3 hybrid

10. A lone pair orbital for O1 with 1.9948 electrons
__made from a sp0.60 hybrid

11. A lone pair orbital for O5 with 1.9928 electrons
__made from a sp0.24 hybrid

12. A lone pair orbital for O5 with 1.9338 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

13. A lone pair orbital for O5 with 1.7519 electrons
__made from a p3 hybrid

86. A antibonding orbital for O1-N2 with 0.2264 electrons
__has 44.78% O 1 character in a s0.30 p3 hybrid
__has 55.22% N 2 character in a s0.47 p3 hybrid

-With core pairs on: O 1 N 2 O 5 -

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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, 12, for O5 with the antibonding acceptor orbital, 88, for N2-H4 is 68.0 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O5 with the antibonding acceptor orbital, 90, for N2-H6 is 68.0 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O5 with the antibonding acceptor orbital, 86, for O1-N2 is 381. kJ/mol.

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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 ----- 1.829
16 ----- 1.783

15 ----- 0.054


14 ----- -2.299


13 -^-v- -6.211

12 -^-v- -6.949

11 -^-v- -7.177


10 -^-v- -10.36


9 -^-v- -12.27

8 -^-v- -12.76


7 -^-v- -15.10


6 -^-v- -19.91


5 -^-v- -24.32


4 -^-v- -28.50


3 -^-v- -382.4


2 -^-v- -506.6

1 -^-v- -506.9

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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 = -206.9784679344 Hartrees

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