formaldehyde, H2C=O

H3
\
C1 = O2
/
H4
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

C1 charge= 0.358
O2 charge=-0.398
H3 charge= 0.020
H4 charge= 0.020
with a dipole moment of 2.46866 Debye

Bond Lengths:

between C1 and O2: distance=1.220 ang___ between C1 and H3: distance=1.122 ang___
between C1 and H4: distance=1.122 ang___

Bond Angles:

for H3-C1-O2: angle=121.7 deg___ for H4-C1-O2: angle=121.8 deg___

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Bond Orders (Mulliken):

between C1 and O2: order=1.870___ between C1 and H3: order=0.940___
between C1 and H4: order=0.940___

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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 1.9999 electrons
__has 32.04% C 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 67.96% O 2 character in a p-pi orbital ( 99.81% p 0.19% d)

2. A bonding orbital for C1-O2 with 1.9994 electrons
__has 34.65% C 1 character in a sp1.84 hybrid
__has 65.35% O 2 character in a sp1.49 hybrid

3. A bonding orbital for C1-H3 with 1.9932 electrons
__has 56.45% C 1 character in a sp2.04 hybrid
__has 43.55% H 3 character in a s orbital

4. A bonding orbital for C1-H4 with 1.9932 electrons
__has 56.45% C 1 character in a sp2.04 hybrid
__has 43.55% H 4 character in a s orbital

7. A lone pair orbital for O2 with 1.9870 electrons
__made from a sp0.65 hybrid

8. A lone pair orbital for O2 with 1.9069 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

-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, 8, for O2 with the antibonding acceptor orbital, 59, for C1-H3 is 114. kJ/mol.

The interaction of the second lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 60, for C1-H4 is 114. 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 ----- 3.090

11 ----- 2.598

10 ----- 1.808


9 ----- -2.949


8 -^-v- -6.276


7 -^-v- -10.19

6 -^-v- -10.98


5 -^-v- -12.14


4 -^-v- -15.60


3 -^-v- -26.43


2 -^-v- -269.1


1 -^-v- -507.0

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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 = -114.5456831412 Hartrees

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