H3 H6 \ / H5 - C1 - O2 / H4
Tell me about atomic charges, the dipole moment, bond lengths, angles, bond orders,
or molecular orbital energies.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

C1 charge= 0.085
O2 charge=-0.631
H3 charge= 0.020
H4 charge= 0.022
H5 charge= 0.088
H6 charge= 0.414
with a dipole moment of 1.88444 Debye

## Bond Lengths:

between C1 and O2: distance=1.442 ang___ between C1 and H3: distance=1.108 ang___
between C1 and H4: distance=1.108 ang___ between C1 and H5: distance=1.102 ang___
between O2 and H6: distance=0.973 ang___

## Bond Angles:

for H3-C1-O2: angle=112.2 deg___ for H4-C1-O2: angle=112.1 deg___
for H5-C1-O2: angle=106.5 deg___ for H6-O2-C1: angle=108.3 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=0.780___ between C1 and H3: order=0.981___
between C1 and H4: order=0.980___ between C1 and H5: order=0.984___
between O2 and H6: order=0.880___

## 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 C1-O2 with 1.9982 electrons
__has 33.65% C 1 character in a s0.95 p3 hybrid
__has 66.35% O 2 character in a sp2.53 hybrid

2. A bonding orbital for C1-H3 with 1.9971 electrons
__has 57.47% C 1 character in a sp2.91 hybrid
__has 42.53% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9971 electrons
__has 57.49% C 1 character in a sp2.90 hybrid
__has 42.51% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9945 electrons
__has 58.47% C 1 character in a sp2.95 hybrid
__has 41.53% H 5 character in a s orbital

5. A bonding orbital for O2-H6 with 1.9914 electrons
__has 72.98% O 2 character in a s0.78 p3 hybrid
__has 27.02% H 6 character in a s orbital

8. A lone pair orbital for O2 with 1.9875 electrons

9. A lone pair orbital for O2 with 1.9704 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on: C 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.

The interaction of the second lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 69, for C1-H3 is 33.0 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 70, for C1-H4 is 34.4 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.

13------ 3.703

12------ 3.019

11------ 2.014

10------ 0.579

9--^v-- -6.260

8--^v-- -7.935

7--^v-- -10.32
6--^v-- -10.59

5--^v-- -12.45

4--^v-- -16.70

3--^v-- -25.07

2--^v-- -267.3

1--^v-- -506.3