## H2O2->O

 H3 | O4 - O1 - O2 | H5
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=-0.114
O2 charge=-0.590
H3 charge= 0.472
O4 charge=-0.199
H5 charge= 0.431
with a dipole moment of 1.57455 Debye

## Bond Lengths:

between O1 and O2: distance=1.861 ang___ between O1 and H3: distance=0.999 ang___
between O1 and O4: distance=1.323 ang___ between O2 and O4: distance=2.728 ang___
between O2 and H5: distance=0.982 ang___

## Bond Angles:

for H3-O1-O2: angle=79.11 deg___ for O4-O1-O2: angle=116.9 deg___
for H5-O2-O1: angle=94.67 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=0.552___ between O1 and H3: order=0.798___
between O1 and O4: order=0.924___ between O2 and O4: order=0.317___
between O2 and H5: order=0.868___

## 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-O2 with 1.9917 electrons
__has 55.85% O 1 character in a s0.08 p3 hybrid
__has 44.15% O 2 character in a s0.06 p3 hybrid

2. A bonding orbital for O1-H3 with 1.9965 electrons
__has 77.92% O 1 character in a s0.86 p3 hybrid
__has 22.08% H 3 character in a s orbital

3. A bonding orbital for O1-O4 with 1.9933 electrons
__has 64.29% O 1 character in a sp2.83 hybrid
__has 35.71% O 4 character in a s0.35 p3 hybrid

4. A bonding orbital for O2-H5 with 1.9989 electrons
__has 73.65% O 2 character in a s0.86 p3 hybrid
__has 26.35% H 5 character in a s orbital

8. A lone pair orbital for O1 with 1.9982 electrons

9. A lone pair orbital for O2 with 1.9990 electrons

10. A lone pair orbital for O2 with 1.9965 electrons
__made from a s0.56 p3 hybrid

11. A lone pair orbital for O4 with 1.9989 electrons

12. A lone pair orbital for O4 with 1.9851 electrons
__made from a s0.11 p3 hybrid

13. A lone pair orbital for O4 with 1.6339 electrons
__made from a s0.05 p3 hybrid

81. A antibonding orbital for O1-O2 with 0.3659 electrons
__has 44.15% O 1 character in a s0.08 p3 hybrid
__has 55.85% O 2 character in a s0.06 p3 hybrid

-With core pairs on: O 1 O 2 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, 12, for O4 with the antibonding acceptor orbital, 82, for O1-H3 is 27.8 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O4 with the antibonding acceptor orbital, 81, for O1-O2 is 571. 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 ----- 1.700

16 ----- 0.541

15 ----- -0.580

14 ----- -5.540

13 -^-v- -6.773

12 -^-v- -7.241

11 -^-v- -7.797

10 -^-v- -10.74

9 -^-v- -12.69

8 -^-v- -13.23

7 -^-v- -14.86

6 -^-v- -21.71

5 -^-v- -24.25

4 -^-v- -31.08

3 -^-v- -507.3

2 -^-v- -508.5

1 -^-v- -512.1

## 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 = -226.7531819006 Hartrees