propene, CH2=CHCH3

 H5 \ H8 C3 - H4 \ // C1 - C2 / | \ H7 H9 H6
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=-0.296
C2 charge= 0.074
C3 charge=-0.614
H4 charge= 0.210
H5 charge= 0.233
H6 charge= 0.092
H7 charge= 0.095
H8 charge= 0.109
H9 charge= 0.095
with a dipole moment of 0.49287 Debye

Bond Lengths:

between C1 and C2: distance=1.506 ang___ between C1 and C3: distance=2.529 ang___
between C1 and H7: distance=1.106 ang___ between C1 and H8: distance=1.103 ang___
between C1 and H9: distance=1.106 ang___ between C2 and C3: distance=1.344 ang___
between C2 and H6: distance=1.100 ang___ between C2 and H8: distance=2.171 ang___
between C3 and H4: distance=1.095 ang___ between C3 and H5: distance=1.098 ang___

Bond Angles:

for C3-C2-C1: angle=124.9 deg___ for H4-C3-C2: angle=121.6 deg___
for H5-C3-C2: angle=121.4 deg___ for H6-C2-C1: angle=116.0 deg___
for H7-C1-C2: angle=110.9 deg___ for H8-C1-C2: angle=111.6 deg___
for H9-C1-C2: angle=110.9 deg___

Bond Orders (Mulliken):

between C1 and C2: order=0.817___ between C1 and C3: order=0.087___
between C1 and H7: order=0.972___ between C1 and H8: order=1.015___
between C1 and H9: order=0.972___ between C2 and C3: order=1.894___
between C2 and H6: order=0.914___ between C2 and H8: order=-0.080___
between C3 and H4: order=0.968___ between C3 and H5: order=0.976___

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 1.9911 electrons
__has 50.58% C 1 character in a sp2.30 hybrid
__has 49.42% C 2 character in a sp2.02 hybrid

2. A bonding orbital for C1-H7 with 1.9841 electrons
__has 59.57% C 1 character in a s0.89 p3 hybrid
__has 40.43% H 7 character in a s orbital

3. A bonding orbital for C1-H8 with 1.9917 electrons
__has 59.48% C 1 character in a s0.94 p3 hybrid
__has 40.52% H 8 character in a s orbital

4. A bonding orbital for C1-H9 with 1.9840 electrons
__has 59.58% C 1 character in a s0.89 p3 hybrid
__has 40.42% H 9 character in a s orbital

5. A bonding orbital for C2-C3 with 1.9936 electrons
__has 50.91% C 2 character in a sp1.51 hybrid
__has 49.09% C 3 character in a sp1.48 hybrid

6. A bonding orbital for C2-C3 with 1.9823 electrons
__has 47.83% C 2 character in a p-pi orbital ( 99.85% p 0.15% d)
__has 52.17% C 3 character in a p-pi orbital ( 99.86% p 0.14% d)

7. A bonding orbital for C2-H6 with 1.9787 electrons
__has 59.06% C 2 character in a sp2.65 hybrid
__has 40.94% H 6 character in a s orbital

8. A bonding orbital for C3-H4 with 1.9865 electrons
__has 59.27% C 3 character in a sp2.33 hybrid
__has 40.73% H 4 character in a s orbital

9. A bonding orbital for C3-H5 with 1.9875 electrons
__has 58.93% C 3 character in a sp2.35 hybrid
__has 41.07% H 5 character in a s orbital

-With core pairs on: C 1 C 2 C 3 -

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 bonding donor orbital, 2, for C1-H7 with the second antibonding acceptor orbital, 105, for C2-C3 is 20.7 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H9 with the second antibonding acceptor orbital, 105, for C2-C3 is 21.0 kJ/mol.

The interaction of bonding donor orbital, 7, for C2-H6 with the antibonding acceptor orbital, 108, for C3-H5 is 25.1 kJ/mol.

The interaction of bonding donor orbital, 8, for C3-H4 with the antibonding acceptor orbital, 100, for C1-C2 is 31.5 kJ/mol.

The interaction of bonding donor orbital, 9, for C3-H5 with the antibonding acceptor orbital, 106, for C2-H6 is 25.5 kJ/mol.

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.

16 ----- 2.360
15 ----- 2.132
14 ----- 1.920

13 ----- -0.893

12 -^-v- -6.321

11 -^-v- -8.263

10 -^-v- -8.919

9 -^-v- -10.02

8 -^-v- -10.24

7 -^-v- -11.37

6 -^-v- -13.43

5 -^-v- -16.69

4 -^-v- -19.25

3 -^-v- -266.0

2 -^-v- -266.1

1 -^-v- -266.5

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.

Total electronic energy = -117.9405940778 Hartrees