## CH2CF22+, 1,1-difluoroethylene dication

 H3 F6 \ // C1 - C2 / \\ H4 F5
The ion charge is 2.

## Atomic Charges and Dipole Moment

C1 charge= 0.455
C2 charge= 0.667
H3 charge= 0.266
H4 charge= 0.266
F5 charge= 0.171
F6 charge= 0.172
with a dipole moment of 8.03261 Debye

## Bond Lengths:

between C1 and C2: distance=1.591 ang___ between C1 and H3: distance=1.124 ang___
between C1 and H4: distance=1.125 ang___ between C2 and F5: distance=1.245 ang___
between C2 and F6: distance=1.245 ang___

## Bond Angles:

for H3-C1-C2: angle=118.3 deg___ for H4-C1-C2: angle=118.1 deg___
for F5-C2-C1: angle=119.2 deg___ for F6-C2-C1: angle=119.5 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.837___ between C1 and H3: order=0.833___
between C1 and H4: order=0.833___ between C2 and F5: order=1.477___
between C2 and F6: order=1.477___

## 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

1. A bonding orbital for C1-C2 with 1.9837 electrons
__has 45.98% C 1 character in a sp2.62 hybrid
__has 54.02% C 2 character in a sp1.84 hybrid

2. A bonding orbital for C1-H3 with 1.9867 electrons
__has 65.98% C 1 character in a sp1.75 hybrid
__has 34.02% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9867 electrons
__has 65.98% C 1 character in a sp1.76 hybrid
__has 34.02% H 4 character in a s orbital

4. A bonding orbital for C2-F5 with 1.9971 electrons
__has 30.15% C 2 character in a sp2.06 hybrid
__has 69.85% F 5 character in a sp2.64 hybrid

5. A bonding orbital for C2-F5 with 1.9964 electrons
__has 11.46% C 2 character in a p-pi orbital ( 98.27% p 1.73% d)
__has 88.54% F 5 character in a p-pi orbital ( 99.89% p 0.11% d)

6. A bonding orbital for C2-F6 with 1.9971 electrons
__has 30.17% C 2 character in a sp2.05 hybrid
__has 69.83% F 6 character in a sp2.65 hybrid

12. A lone pair orbital for F5 with 1.9883 electrons

13. A lone pair orbital for F5 with 1.9437 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

14. A lone pair orbital for F6 with 1.9883 electrons

15. A lone pair orbital for F6 with 1.9436 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

16. A lone pair orbital for F6 with 1.7901 electrons
__made from a p-pi orbital ( 99.89% p 0.10% d)

107. A antibonding orbital for C2-F5 with 0.1941 electrons
__has 88.54% C 2 character in a p-pi orbital ( 98.27% p 1.73% d)
__has 11.46% F 5 character in a p-pi orbital ( 99.89% p 0.11% d)

-With core pairs on: C 1 C 2 F 5 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, 103, for C1-C2 is 24.4 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H4 with the antibonding acceptor orbital, 103, for C1-C2 is 24.3 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F5 with the antibonding acceptor orbital, 103, for C1-C2 is 63.0 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F5 with the antibonding acceptor orbital, 108, for C2-F6 is 86.8 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for F6 with the antibonding acceptor orbital, 103, for C1-C2 is 63.2 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for F6 with the antibonding acceptor orbital, 106, for C2-F5 is 86.9 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for F6 with the second antibonding acceptor orbital, 107, for C2-F5 is 409. 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.

19 ----- -11.42

18 ----- -13.89

17 ----- -18.11

16 ----- -22.50

15 -^-v- -25.73 14 -^-v- -25.73

13 -^-v- -26.67

12 -^-v- -26.82

11 -^-v- -29.11

10 -^-v- -29.30

9 -^-v- -30.44

8 -^-v- -31.75

7 -^-v- -34.96

6 -^-v- -47.55

5 -^-v- -49.14

4 -^-v- -286.7

3 -^-v- -289.1

2 -^-v- -673.4 1 -^-v- -673.5

## 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 = -276.1151732860 Hartrees