CH3CF (*see note)

 H3 | H5 - C1 - C2 / \ H4 F6
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= 0.784
C2 charge=-0.494
H3 charge=-0.072
H4 charge=-0.095
H5 charge=-0.161
F6 charge= 0.039
with a dipole moment of 2.68036 Debye

Bond Lengths:

between C1 and C2: distance=1.489 ang___ between C1 and H3: distance=1.112 ang___
between C1 and H4: distance=1.108 ang___ between C1 and H5: distance=1.106 ang___
between C2 and F6: distance=1.356 ang___

Bond Angles:

for H3-C1-C2: angle=104.7 deg___ for H4-C1-C2: angle=107.1 deg___
for H5-C1-C2: angle=117.5 deg___ for F6-C2-C1: angle=106.9 deg___

Bond Orders (Mulliken):

between C1 and C2: order=0.742___ between C1 and H3: order=0.934___
between C1 and H4: order=0.951___ between C1 and H5: order=0.974___
between C2 and F6: order=0.771___

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 1.9930 electrons
__has 56.59% C 1 character in a sp2.46 hybrid
__has 43.41% C 2 character in a sp2.54 hybrid

2. A bonding orbital for C1-H3 with 1.9656 electrons
__has 61.22% C 1 character in a s0.84 p3 hybrid
__has 38.78% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9740 electrons
__has 61.14% C 1 character in a s0.89 p3 hybrid
__has 38.86% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9949 electrons
__has 60.85% C 1 character in a sp2.75 hybrid
__has 39.15% H 5 character in a s orbital

5. A bonding orbital for C2-F6 with 1.9965 electrons
__has 5.81% C 2 character in a p3 d0.05 hybrid
__has 94.19% F 6 character in a p3 hybrid

6. A bonding orbital for C2-F6 with 1.9904 electrons
__has 22.12% C 2 character in a s0.59 p3 hybrid
__has 77.88% F 6 character in a sp2.56 hybrid

10. A lone pair orbital for C2 with 1.9804 electrons

11. A lone pair orbital for F6 with 1.9939 electrons

12. A lone pair orbital for F6 with 1.9890 electrons
__made from a s0.12 p3 hybrid

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

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-H3 with the antibonding acceptor orbital, 89, for C2-F6 is 49.8 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H4 with the antibonding acceptor orbital, 89, for C2-F6 is 24.6 kJ/mol.

The interaction of lone pair donor orbital, 10, for C2 with the antibonding acceptor orbital, 88, for C1-H5 is 28.7 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for F6 with the antibonding acceptor orbital, 85, for C1-C2 is 20.5 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 ----- 2.334

15 ----- 1.746

14 ----- 1.541

13 ----- -3.548

12 -^-v- -5.359

11 -^-v- -9.692

10 -^-v- -10.45

9 -^-v- -11.73

8 -^-v- -12.00
7 -^-v- -12.07

6 -^-v- -15.32

5 -^-v- -19.21

4 -^-v- -31.04

3 -^-v- -266.8

2 -^-v- -269.4

1 -^-v- -656.8

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 = -177.8065509201 Hartrees

*Note: This is an isomer of the much more stable CH2=CHF.