Allylalcohol, 2-propene-1-ol, C2H3CH2OH

H5
/
H7C4
\ // \
H10C3H6
\ /
O1 - C2
| \
H8H9
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

O1 charge=-0.654
C2 charge= 0.236
C3 charge=-0.198
C4 charge=-0.477
H5 charge= 0.203
H6 charge= 0.200
H7 charge= 0.164
H8 charge= 0.024
H9 charge= 0.082
H10 charge= 0.418
with a dipole moment of 1.66335 Debye

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___

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Bond Orders (Mulliken):

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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. 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

-With core pairs on:-

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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.

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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.

20 ----- 2.094

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

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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 = -193.1867470527 Hartrees

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