H3 \ C1 - O2 / \ H4 H5
The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.437
O2 charge=-0.396
H3 charge= 0.228
H4 charge= 0.179
H5 charge= 0.426
with a dipole moment of 1.65365 Debye

## Bond Lengths:

between C1 and O2: distance=1.383 ang___ between C1 and H3: distance=1.090 ang___
between C1 and H4: distance=1.094 ang___ between O2 and H5: distance=0.975 ang___

## Bond Angles:

for H3-C1-O2: angle=113.9 deg___ for H4-C1-O2: angle=119.5 deg___
for H5-O2-C1: angle=109.4 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=0.861___ between C1 and H3: order=0.974___
between C1 and H4: order=0.964___ 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for C1-O2 with 0.9988 electrons
__has 32.66% C 1 character in a sp2.62 hybrid
__has 67.34% O 2 character in a sp2.34 hybrid

2. A bonding orbital for C1-H3 with 0.9959 electrons
__has 59.80% C 1 character in a sp1.93 hybrid
__has 40.20% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9967 electrons
__has 58.98% C 1 character in a sp1.96 hybrid
__has 41.02% H 4 character in a s orbital

4. A bonding orbital for O2-H5 with 0.9955 electrons
__has 74.06% O 2 character in a s0.81 p3 hybrid
__has 25.94% H 5 character in a s orbital

7. A lone pair orbital for C1 with 0.9957 electrons
__made from a s0.16 p3 hybrid

8. A lone pair orbital for O2 with 0.9956 electrons
__made from a s0.34 p3 hybrid

9. A lone pair orbital for O2 with 0.9927 electrons

-With core pairs on: C 1 O 2 -

#### Up Electrons

1. A bonding orbital for C1-O2 with 0.9992 electrons
__has 30.31% C 1 character in a sp2.38 hybrid
__has 69.69% O 2 character in a sp2.06 hybrid

2. A bonding orbital for C1-H3 with 0.9969 electrons
__has 54.50% C 1 character in a sp1.85 hybrid
__has 45.50% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9981 electrons
__has 53.88% C 1 character in a sp1.83 hybrid
__has 46.12% H 4 character in a s orbital

4. A bonding orbital for O2-H5 with 0.9951 electrons
__has 73.52% O 2 character in a s0.80 p3 hybrid
__has 26.48% H 5 character in a s orbital

8. A lone pair orbital for O2 with 0.9924 electrons

9. A lone pair orbital for O2 with 0.9143 electrons

-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 lone pair acceptor orbital, 7, for C1 is 185. 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. Only the spin up electron orbital energies are given.

13 ----- 4.268

12 ----- 3.265

11 ----- 2.046

10 ----- 0.375

9 -^--- -3.752

8 -^-v- -8.641

7 -^-v- -9.519

6 -^-v- -11.14

5 -^-v- -13.14

4 -^-v- -16.54

3 -^-v- -26.34

2 -^-v- -267.5

1 -^-v- -507.5

## 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 = -115.1066938099 Hartrees