## CH3CHF2, 1,1-difluoroethane

 F3 H8 H7 \ | / F5 - C1 - C2 / \ H4 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= 0.504
C2 charge=-0.533
F3 charge=-0.261
H4 charge= 0.048
F5 charge=-0.262
H6 charge= 0.155
H7 charge= 0.156
H8 charge= 0.191
with a dipole moment of 2.51255 Debye

## Bond Lengths:

between C1 and C2: distance=1.512 ang___ between C1 and F3: distance=1.396 ang___
between C1 and H4: distance=1.106 ang___ between C1 and F5: distance=1.397 ang___
between C2 and F3: distance=2.387 ang___ between C2 and F5: distance=2.388 ang___
between C2 and H6: distance=1.102 ang___ between C2 and H7: distance=1.102 ang___
between C2 and H8: distance=1.102 ang___

## Bond Angles:

for F3-C1-C2: angle=110.2 deg___ for H4-C1-C2: angle=115.0 deg___
for F5-C1-C2: angle=110.2 deg___ for H6-C2-C1: angle=109.8 deg___
for H7-C2-C1: angle=109.7 deg___ for H8-C2-C1: angle=109.6 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.899___ between C1 and F3: order=0.873___
between C1 and H4: order=1.016___ between C1 and F5: order=0.873___
between C2 and F3: order=-0.051___ between C2 and F5: order=-0.051___
between C2 and H6: order=0.970___ between C2 and H7: order=0.970___
between C2 and H8: order=0.965___

## 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 1.9965 electrons
__has 50.63% C 1 character in a sp2.03 hybrid
__has 49.37% C 2 character in a sp2.91 hybrid

2. A bonding orbital for C1-F3 with 1.9954 electrons
__has 27.57% C 1 character in a s0.78 p3 hybrid
__has 72.43% F 3 character in a sp2.96 hybrid

3. A bonding orbital for C1-H4 with 1.9888 electrons
__has 56.90% C 1 character in a sp2.84 hybrid
__has 43.10% H 4 character in a s orbital

4. A bonding orbital for C1-F5 with 1.9954 electrons
__has 27.56% C 1 character in a s0.78 p3 hybrid
__has 72.44% F 5 character in a sp2.96 hybrid

5. A bonding orbital for C2-H6 with 1.9881 electrons
__has 60.12% C 2 character in a s0.98 p3 hybrid
__has 39.88% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9880 electrons
__has 60.12% C 2 character in a s0.98 p3 hybrid
__has 39.88% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 1.9906 electrons
__has 60.67% C 2 character in a sp2.96 hybrid
__has 39.33% H 8 character in a s orbital

12. A lone pair orbital for F3 with 1.9936 electrons

13. A lone pair orbital for F3 with 1.9799 electrons

14. A lone pair orbital for F3 with 1.9632 electrons

15. A lone pair orbital for F5 with 1.9936 electrons

16. A lone pair orbital for F5 with 1.9799 electrons

17. A lone pair orbital for F5 with 1.9632 electrons

-With core pairs on: C 1 C 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 bonding donor orbital, 6, for C2-H7 with the antibonding acceptor orbital, 117, for C1-F5 is 20.0 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 114, for C1-C2 is 22.8 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 116, for C1-H4 is 25.6 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 117, for C1-F5 is 71.0 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F5 with the antibonding acceptor orbital, 114, for C1-C2 is 22.7 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F5 with the antibonding acceptor orbital, 116, for C1-H4 is 25.6 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F5 with the antibonding acceptor orbital, 115, for C1-F3 is 70.8 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.

21 ----- 1.874
20 ----- 1.842

19 ----- 1.363

18 ----- 1.142

17 -^-v- -8.164

16 -^-v- -9.197

15 -^-v- -9.638
14 -^-v- -9.694

13 -^-v- -10.21

12 -^-v- -10.55

11 -^-v- -12.24

10 -^-v- -13.43
9 -^-v- -13.51

8 -^-v- -15.98

7 -^-v- -19.20

6 -^-v- -29.32

5 -^-v- -30.78

4 -^-v- -266.7

3 -^-v- -270.7

2 -^-v- -655.8 1 -^-v- -655.8

## 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 = -278.4202678992 Hartrees