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-With core pairs on:-
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20 ----- 2.094
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Total electronic energy = -193.1867470527 Hartrees
Bond Lengths:
Bond Angles:
for C3-C2-O1: angle=112.1 deg___
for C4-C3-C2: angle=124.2 deg___
for H5-C4-C3: angle=121.9 deg___
for H6-C4-C3: angle=121.2 deg___
for H7-C3-C2: angle=115.1 deg___
for H8-C2-O1: angle=111.3 deg___
for H9-C2-O1: angle=104.8 deg___
for H10-O1-C2: angle=107.5 deg___
Bond Orders (Mulliken):
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.
Please note that your structure can't be well described by a single
Lewis structure, because of extensive delocalization.
Hybridization in the Best Lewis Structure
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.
19 ----- 1.832
18 ----- 1.026
17 ----- -1.462
16 -^-v- -6.386
15 -^-v- -7.022
14 -^-v- -7.980
13 -^-v- -8.866
12 -^-v- -10.53
11 -^-v- -10.95 10 -^-v- -10.96
9 -^-v- -12.77
8 -^-v- -13.97
7 -^-v- -16.68
6 -^-v- -19.36
5 -^-v- -25.23
4 -^-v- -266.4
3 -^-v- -266.7
2 -^-v- -267.7
1 -^-v- -506.5
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.