## CH2CF2, H2C=CF2

 F3 H6 \ / C1 = C2 / \ F4 H5
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= 0.560
C2 charge=-0.781
F3 charge=-0.175
F4 charge=-0.175
H5 charge= 0.285
H6 charge= 0.285
with a dipole moment of 1.42812 Debye

## Bond Lengths:

between C1 and C2: distance=1.329 ang___ between C1 and F3: distance=1.344 ang___
between C1 and F4: distance=1.344 ang___ between C2 and F3: distance=2.376 ang___
between C2 and F4: distance=2.373 ang___ between C2 and H5: distance=1.090 ang___
between C2 and H6: distance=1.090 ang___

## Bond Angles:

for F3-C1-C2: angle=125.4 deg___ for F4-C1-C2: angle=125.1 deg___
for H5-C2-C1: angle=119.6 deg___ for H6-C2-C1: angle=119.9 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=1.898___ between C1 and F3: order=0.947___
between C1 and F4: order=0.947___ between C2 and F3: order=-0.053___
between C2 and F4: order=-0.054___ between C2 and H5: order=0.978___
between C2 and H6: order=0.978___

## 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 1.9979 electrons
__has 50.55% C 1 character in a sp1.05 hybrid
__has 49.45% C 2 character in a sp1.84 hybrid

2. A bonding orbital for C1-C2 with 1.9964 electrons
__has 44.82% C 1 character in a p-pi orbital ( 99.77% p 0.23% d)
__has 55.18% C 2 character in a p-pi orbital ( 99.78% p 0.22% d)

3. A bonding orbital for C1-F3 with 1.9951 electrons
__has 28.13% C 1 character in a sp2.88 hybrid
__has 71.87% F 3 character in a sp2.66 hybrid

4. A bonding orbital for C1-F4 with 1.9951 electrons
__has 28.12% C 1 character in a sp2.88 hybrid
__has 71.88% F 4 character in a sp2.66 hybrid

5. A bonding orbital for C2-H5 with 1.9808 electrons
__has 60.87% C 2 character in a sp2.08 hybrid
__has 39.13% H 5 character in a s orbital

6. A bonding orbital for C2-H6 with 1.9810 electrons
__has 60.88% C 2 character in a sp2.07 hybrid
__has 39.12% H 6 character in a s orbital

11. A lone pair orbital for F3 with 1.9892 electrons

12. A lone pair orbital for F3 with 1.9636 electrons

13. A lone pair orbital for F3 with 1.9485 electrons
__made from a p-pi orbital ( 99.97% p)

14. A lone pair orbital for F4 with 1.9892 electrons

15. A lone pair orbital for F4 with 1.9636 electrons

16. A lone pair orbital for F4 with 1.9485 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: C 1 C 2 F 3 F 4 -

#### 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, 5, for C2-H5 with the antibonding acceptor orbital, 105, for C1-F3 is 43.8 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H6 with the antibonding acceptor orbital, 106, for C1-F4 is 43.3 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for F3 with the antibonding acceptor orbital, 103, for C1-C2 is 22.0 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for F3 with the antibonding acceptor orbital, 106, for C1-F4 is 74.0 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for F3 with the second antibonding acceptor orbital, 104, for C1-C2 is 113. kJ/mol.

The interaction of the second lone pair donor orbital, 15, for F4 with the antibonding acceptor orbital, 103, for C1-C2 is 21.9 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for F4 with the antibonding acceptor orbital, 105, for C1-F3 is 74.0 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for F4 with the second antibonding acceptor orbital, 104, for C1-C2 is 113. 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.

20 ----- 2.277

19 ----- 1.469
18 ----- 1.405

17 ----- -1.124

16 -^-v- -6.804

15 -^-v- -10.03

14 -^-v- -10.71

13 -^-v- -10.85

12 -^-v- -11.06

11 -^-v- -12.87
10 -^-v- -12.93

9 -^-v- -14.60

8 -^-v- -16.03

7 -^-v- -19.53

6 -^-v- -30.64

5 -^-v- -32.20

4 -^-v- -266.8

3 -^-v- -271.1

2 -^-v- -657.0 1 -^-v- -657.0

## 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 = -277.1787949706 Hartrees