## CHF2Cl, chlorodifluoromethane, Freon-22

 F3 \ F5 - C1 - Cl2 / H4
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= 0.118
CL2 charge=-0.072
F3 charge=-0.112
H4 charge= 0.179
F5 charge=-0.112
with a dipole moment of 1.58698 Debye

## Bond Lengths:

between C1 and CL2: distance=1.803 ang___ between C1 and F3: distance=1.365 ang___
between C1 and H4: distance=1.102 ang___ between C1 and F5: distance=1.365 ang___

## Bond Angles:

for F3-C1-CL2: angle=109.3 deg___ for H4-C1-CL2: angle=109.2 deg___
for F5-C1-CL2: angle=109.7 deg___

## Bond Orders (Mulliken):

between C1 and CL2: order=0.962___ between C1 and F3: order=0.924___
between C1 and H4: order=0.988___ between C1 and F5: order=0.924___

## 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-Cl2 with 1.9892 electrons
__has 44.92% C 1 character in a s0.94 p3 hybrid
__has 55.08% Cl 2 character in a s0.41 p3 hybrid

2. A bonding orbital for C1-F3 with 1.9957 electrons
__has 28.58% C 1 character in a s0.92 p3 hybrid
__has 71.42% F 3 character in a sp2.87 hybrid

3. A bonding orbital for C1-H4 with 1.9918 electrons
__has 58.73% C 1 character in a sp2.37 hybrid
__has 41.27% H 4 character in a s orbital

4. A bonding orbital for C1-F5 with 1.9957 electrons
__has 28.58% C 1 character in a s0.92 p3 hybrid
__has 71.42% F 5 character in a sp2.87 hybrid

13. A lone pair orbital for Cl2 with 1.9981 electrons

14. A lone pair orbital for Cl2 with 1.9748 electrons

15. A lone pair orbital for Cl2 with 1.9665 electrons
__made from a p-pi orbital ( 99.96% p)

16. A lone pair orbital for F3 with 1.9921 electrons

17. A lone pair orbital for F3 with 1.9670 electrons
__made from a s0.05 p3 hybrid

18. A lone pair orbital for F3 with 1.9572 electrons

19. A lone pair orbital for F5 with 1.9921 electrons

20. A lone pair orbital for F5 with 1.9671 electrons
__made from a s0.05 p3 hybrid

21. A lone pair orbital for F5 with 1.9570 electrons

-With core pairs on: C 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 F 3 F 5 -

#### 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 the third lone pair donor orbital, 15, for Cl2 with the antibonding acceptor orbital, 107, for C1-F3 is 29.8 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for Cl2 with the antibonding acceptor orbital, 109, for C1-F5 is 30.7 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 106, for C1-Cl2 is 26.1 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F3 with the antibonding acceptor orbital, 108, for C1-H4 is 36.9 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 106, for C1-Cl2 is 34.7 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F3 with the antibonding acceptor orbital, 109, for C1-F5 is 64.4 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F5 with the antibonding acceptor orbital, 106, for C1-Cl2 is 25.4 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F5 with the antibonding acceptor orbital, 108, for C1-H4 is 36.9 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F5 with the antibonding acceptor orbital, 106, for C1-Cl2 is 35.8 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F5 with the antibonding acceptor orbital, 107, for C1-F3 is 63.6 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.

25 ----- 1.911

24 ----- 1.273

23 ----- 0.667

22 ----- -1.320

21 -^-v- -8.309
20 -^-v- -8.327

19 -^-v- -9.414

18 -^-v- -10.49

17 -^-v- -10.97
16 -^-v- -11.02

15 -^-v- -13.59

14 -^-v- -14.60
13 -^-v- -14.65

12 -^-v- -17.49

11 -^-v- -21.93

10 -^-v- -30.65

9 -^-v- -32.24

8 -^-v- -190.8 7 -^-v- -190.8

6 -^-v- -191.3

5 -^-v- -249.3

4 -^-v- -272.7

3 -^-v- -657.0 2 -^-v- -657.0

1 -^-v- -2730.

## 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 = -698.7297466056 Hartrees