CH3CH2CH3, propane

H8
/
H7 - C6H11H3
| \ | /
H9C1 - C2
/ | \
H10H5H4
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= 0.301
C2 charge=-0.398
H3 charge= 0.098
H4 charge= 0.085
H5 charge= 0.098
C6 charge=-0.401
H7 charge= 0.085
H8 charge= 0.098
H9 charge= 0.099
H10 charge=-0.034
H11 charge=-0.033
with a dipole moment of 0.05838 Debye

Bond Lengths:

between C1 and C2: distance=1.541 ang___ between C1 and C6: distance=1.541 ang___
between C1 and H10: distance=1.107 ang___ between C1 and H11: distance=1.107 ang___
between C2 and H3: distance=1.105 ang___ between C2 and H4: distance=1.104 ang___
between C2 and H5: distance=1.106 ang___ between C2 and C6: distance=2.566 ang___
between C6 and H7: distance=1.104 ang___ between C6 and H8: distance=1.105 ang___
between C6 and H9: distance=1.105 ang___

Bond Angles:

for H3-C2-C1: angle=111.0 deg___ for H4-C2-C1: angle=111.7 deg___
for H5-C2-C1: angle=111.0 deg___ for C6-C1-C2: angle=112.7 deg___
for H7-C6-C1: angle=111.7 deg___ for H8-C6-C1: angle=111.0 deg___
for H9-C6-C1: angle=111.0 deg___ for H10-C1-C2: angle=109.4 deg___
for H11-C1-C2: angle=109.4 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.865___ between C1 and C6: order=0.866___
between C1 and H10: order=0.973___ between C1 and H11: order=0.973___
between C2 and H3: order=0.986___ between C2 and H4: order=0.974___
between C2 and H5: order=0.986___ between C2 and C6: order=-0.065___
between C6 and H7: order=0.974___ between C6 and H8: order=0.986___
between C6 and H9: order=0.986___

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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-C2 with 1.9942 electrons
__has 50.37% C 1 character in a sp2.54 hybrid
__has 49.63% C 2 character in a sp2.41 hybrid

2. A bonding orbital for C1-C6 with 1.9942 electrons
__has 50.37% C 1 character in a sp2.54 hybrid
__has 49.63% C 6 character in a sp2.41 hybrid

3. A bonding orbital for C1-H10 with 1.9843 electrons
__has 58.53% C 1 character in a s0.84 p3 hybrid
__has 41.47% H10 character in a s orbital

4. A bonding orbital for C1-H11 with 1.9843 electrons
__has 58.53% C 1 character in a s0.84 p3 hybrid
__has 41.47% H11 character in a s orbital

5. A bonding orbital for C2-H3 with 1.9927 electrons
__has 58.90% C 2 character in a s0.92 p3 hybrid
__has 41.10% H 3 character in a s orbital

6. A bonding orbital for C2-H4 with 1.9923 electrons
__has 59.12% C 2 character in a s0.93 p3 hybrid
__has 40.88% H 4 character in a s orbital

7. A bonding orbital for C2-H5 with 1.9927 electrons
__has 58.89% C 2 character in a s0.92 p3 hybrid
__has 41.11% H 5 character in a s orbital

8. A bonding orbital for C6-H7 with 1.9924 electrons
__has 59.12% C 6 character in a s0.93 p3 hybrid
__has 40.88% H 7 character in a s orbital

9. A bonding orbital for C6-H8 with 1.9927 electrons
__has 58.89% C 6 character in a s0.92 p3 hybrid
__has 41.11% H 8 character in a s orbital

10. A bonding orbital for C6-H9 with 1.9927 electrons
__has 58.89% C 6 character in a s0.92 p3 hybrid
__has 41.11% H 9 character in a s orbital

-With core pairs on: C 1 C 2 C 6 -

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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.

17 ----- 2.999

16 ----- 2.146

15 ----- 1.815
14 ----- 1.691


13 -^-v- -7.657

12 -^-v- -8.020
11 -^-v- -8.103

10 -^-v- -9.054

9 -^-v- -9.599

8 -^-v- -10.56

7 -^-v- -11.04


6 -^-v- -14.09


5 -^-v- -16.49


4 -^-v- -19.03


3 -^-v- -265.8 2 -^-v- -265.8

1 -^-v- -266.1

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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 = -119.1737962803 Hartrees

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