H3 \ H5 - C1 - O2 / \ H4 H6
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.074
O2 charge=-0.185
H3 charge= 0.281
H4 charge= 0.186
H5 charge= 0.282
H6 charge= 0.509
with a dipole moment of 1.88833 Debye

## Bond Lengths:

between C1 and O2: distance=1.365 ang___ between C1 and H3: distance=1.147 ang___
between C1 and H4: distance=1.100 ang___ between C1 and H5: distance=1.147 ang___
between O2 and H6: distance=0.997 ang___

## Bond Angles:

for H3-C1-O2: angle=107.3 deg___ for H4-C1-O2: angle=117.9 deg___
for H5-C1-O2: angle=107.3 deg___ for H6-O2-C1: angle=113.6 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=0.892___ between C1 and H3: order=0.860___
between C1 and H4: order=0.945___ between C1 and H5: order=0.860___
between O2 and H6: order=0.784___

## 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 0.9992 electrons
__has 27.96% C 1 character in a s0.90 p3 hybrid
__has 72.04% O 2 character in a sp1.84 hybrid

2. A bonding orbital for C1-H3 with 0.9978 electrons
__has 60.85% C 1 character in a s0.89 p3 hybrid
__has 39.15% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9982 electrons
__has 62.50% C 1 character in a sp2.17 hybrid
__has 37.50% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 0.9978 electrons
__has 60.86% C 1 character in a s0.89 p3 hybrid
__has 39.14% H 5 character in a s orbital

5. A bonding orbital for O2-H6 with 0.9954 electrons
__has 79.50% O 2 character in a s0.79 p3 hybrid
__has 20.50% H 6 character in a s orbital

8. A lone pair orbital for O2 with 0.9945 electrons

9. A lone pair orbital for O2 with 0.9902 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on: C 1 O 2 -

#### Up Electrons

1. A bonding orbital for C1-O2 with 0.9992 electrons
__has 32.19% C 1 character in a s0.91 p3 hybrid
__has 67.81% O 2 character in a sp1.75 hybrid

2. A bonding orbital for C1-H3 with 0.9162 electrons
__has 67.97% C 1 character in a s0.89 p3 hybrid
__has 32.03% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 0.9980 electrons
__has 62.57% C 1 character in a sp2.19 hybrid
__has 37.43% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 0.9164 electrons
__has 67.96% C 1 character in a s0.89 p3 hybrid
__has 32.04% H 5 character in a s orbital

5. A bonding orbital for O2-H6 with 0.9957 electrons
__has 75.65% O 2 character in a s0.85 p3 hybrid
__has 24.35% H 6 character in a s orbital

8. A lone pair orbital for O2 with 0.9936 electrons

9. A lone pair orbital for O2 with 0.1596 electrons
__made from a p-pi orbital ( 99.82% p 0.18% d)

-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 bonding donor orbital, 2, for C1-H3 with the second lone pair acceptor orbital, 9, for O2 is 93.0 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H5 with the second lone pair acceptor orbital, 9, for O2 is 92.6 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 ----- -4.346
12 ----- -4.363

11 ----- -4.467

10 ----- -6.641

9 -^--- -15.66

8 -^-v- -16.81

7 -^-v- -19.69

6 -^-v- -19.85

5 -^-v- -21.62

4 -^-v- -25.72

3 -^-v- -35.49

2 -^-v- -276.2

1 -^-v- -517.2

## 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 = -115.3803972691 Hartrees