HCO-, dehydro-formaldehyde anion

H1 - C2
The ion charge is -1.

Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

H1 charge= 0.031
C2 charge=-0.731
O3 charge=-0.299
with a dipole moment of 1.59669 Debye

Bond Lengths:

between H1 and C2: distance=1.260 ang___ between H1 and O3: distance=2.042 ang___
between C2 and O3: distance=1.261 ang___

Bond Angles:

for O3-H1-C2: angle=35.93 deg___

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Bond Orders (Mulliken):

between H1 and C2: order=0.915___ between H1 and O3: order=-0.088___
between C2 and O3: order=1.454___

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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 H1-C2 with 1.9892 electrons
__has 55.36% H 1 character in a s orbital
__has 44.64% C 2 character in a s0.49 p3 hybrid

2. A bonding orbital for C2-O3 with 1.9999 electrons
__has 23.14% C 2 character in a p-pi orbital ( 99.26% p 0.74% d)
__has 76.86% O 3 character in a p-pi orbital ( 99.85% p 0.15% d)

3. A bonding orbital for C2-O3 with 1.9983 electrons
__has 30.62% C 2 character in a sp2.45 hybrid
__has 69.38% O 3 character in a sp1.40 hybrid

6. A lone pair orbital for C2 with 1.9863 electrons
__made from a sp0.67 hybrid

7. A lone pair orbital for O3 with 1.9868 electrons
__made from a sp0.71 hybrid

8. A lone pair orbital for O3 with 1.9168 electrons
__made from a p3 hybrid

-With core pairs on: C 2 O 3 -

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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, 8, for O3 with the antibonding acceptor orbital, 52, for H1-C2 is 136. 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.

12 ----- 10.28
11 ----- 9.286
10 ----- 8.762

9 ----- 4.930

8 -^-v- 3.429

7 -^-v- -1.089

6 -^-v- -2.169

5 -^-v- -3.118

4 -^-v- -6.006

3 -^-v- -18.07

2 -^-v- -260.4

1 -^-v- -499.1

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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 = -113.8981460855 Hartrees

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