H3H6
\ /
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___

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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___

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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
__made from a sp0.95 hybrid

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 -

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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.

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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

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