H3 - C1 = O2
The multiplicity is 2.

Atomic Charges and Dipole Moment

C1 charge=-0.044
O2 charge=-0.183
H3 charge= 0.227
with a dipole moment of 2.26410 Debye

Bond Lengths:

between C1 and O2: distance=1.201 ang___ between C1 and H3: distance=1.076 ang___
between O2 and H3: distance=2.277 ang___

Bond Angles:

for H3-C1-O2: angle=179.9 deg___

Bond Orders (Mulliken):

between C1 and O2: order=1.937___ between C1 and H3: order=0.876___
between O2 and H3: order=0.051___

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 1.0000 electrons
__has 31.89% C 1 character in a p-pi orbital ( 99.49% p 0.51% d)
__has 68.11% O 2 character in a p-pi orbital ( 99.77% p 0.23% d)

2. A bonding orbital for C1-O2 with 0.9997 electrons
__has 35.72% C 1 character in a sp1.27 hybrid
__has 64.28% O 2 character in a sp1.74 hybrid

3. A bonding orbital for C1-H3 with 0.9980 electrons
__has 65.31% C 1 character in a sp0.76 hybrid
__has 34.69% H 3 character in a s orbital

6. A lone pair orbital for C1 with 0.9904 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

7. A lone pair orbital for O2 with 0.9924 electrons

8. A lone pair orbital for O2 with 0.9873 electrons
__made from a p-pi orbital ( 99.92% p 0.07% d)

-With core pairs on: C 1 O 2 -

Up Electrons

1. A bonding orbital for C1-O2 with 1.0000 electrons
__has 21.21% C 1 character in a p-pi orbital ( 99.20% p 0.80% d)
__has 78.79% O 2 character in a p-pi orbital ( 99.80% p 0.20% d)

2. A bonding orbital for C1-O2 with 1.0000 electrons
__has 20.71% C 1 character in a p-pi orbital ( 99.15% p 0.85% d)
__has 79.29% O 2 character in a p-pi orbital ( 99.80% p 0.20% d)

3. A bonding orbital for C1-O2 with 0.9998 electrons
__has 33.62% C 1 character in a sp1.22 hybrid
__has 66.38% O 2 character in a sp1.47 hybrid

4. A bonding orbital for C1-H3 with 0.9983 electrons
__has 57.77% C 1 character in a sp0.80 hybrid
__has 42.23% H 3 character in a s orbital

7. A lone pair orbital for O2 with 0.9927 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.

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.

12 ----- 4.148
11 ----- 4.027

10 ----- 0.225

9 ----- -3.160
8 -^--- -3.137

7 -^-v- -10.68

6 -^-v- -10.81

5 -^-v- -12.24

4 -^-v- -15.79

3 -^-v- -27.37

2 -^-v- -269.1

1 -^-v- -508.3

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 = -113.8592502556 Hartrees