## CH3CHClF, 1,1-chlorofluoroethane, Freon 151, HCFC-151a

 H3 CL8 H7 \ | / 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=-0.366
C2 charge= 0.160
H3 charge= 0.119
H4 charge= 0.148
H5 charge= 0.153
F6 charge=-0.195
H7 charge= 0.130
CL8 charge=-0.150
with a dipole moment of 2.48427 Debye

## Bond Lengths:

between C1 and C2: distance=1.513 ang___ between C1 and H3: distance=1.102 ang___
between C1 and H4: distance=1.104 ang___ between C1 and H5: distance=1.102 ang___
between C1 and F6: distance=2.383 ang___ between C2 and F6: distance=1.396 ang___
between C2 and H7: distance=1.103 ang___ between C2 and CL8: distance=1.832 ang___
between F6 and CL8: distance=2.624 ang___

## Bond Angles:

for H3-C1-C2: angle=110.3 deg___ for H4-C1-C2: angle=109.2 deg___
for H5-C1-C2: angle=110.2 deg___ for F6-C2-C1: angle=110.0 deg___
for H7-C2-C1: angle=114.5 deg___ for CL8-C2-C1: angle=111.2 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.923___ between C1 and H3: order=0.975___
between C1 and H4: order=0.953___ between C1 and H5: order=0.965___
between C1 and F6: order=-0.066___ between C2 and F6: order=0.852___
between C2 and H7: order=0.972___ between C2 and CL8: order=0.894___
between F6 and CL8: order=-0.051___

## 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 1.9963 electrons
__has 48.42% C 1 character in a sp2.72 hybrid
__has 51.58% C 2 character in a sp1.99 hybrid

2. A bonding orbital for C1-H3 with 1.9867 electrons
__has 60.24% C 1 character in a s0.96 p3 hybrid
__has 39.76% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9844 electrons
__has 60.21% C 1 character in a s0.96 p3 hybrid
__has 39.79% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9906 electrons
__has 60.69% C 1 character in a s0.98 p3 hybrid
__has 39.31% H 5 character in a s orbital

5. A bonding orbital for C2-F6 with 1.9960 electrons
__has 27.81% C 2 character in a s0.80 p3 hybrid
__has 72.19% F 6 character in a sp2.71 hybrid

6. A bonding orbital for C2-H7 with 1.9882 electrons
__has 59.13% C 2 character in a sp2.84 hybrid
__has 40.87% H 7 character in a s orbital

7. A bonding orbital for C2-Cl8 with 1.9887 electrons
__has 42.85% C 2 character in a s0.75 p3 hybrid
__has 57.15% Cl 8 character in a s0.46 p3 hybrid

16. A lone pair orbital for F6 with 1.9926 electrons
__made from a sp0.41 hybrid

17. A lone pair orbital for F6 with 1.9788 electrons
__made from a p3 hybrid

18. A lone pair orbital for F6 with 1.9635 electrons
__made from a p3 hybrid

19. A lone pair orbital for Cl8 with 1.9973 electrons
__made from a sp0.16 hybrid

20. A lone pair orbital for Cl8 with 1.9838 electrons
__made from a p3 hybrid

21. A lone pair orbital for Cl8 with 1.9688 electrons
__made from a p3 hybrid

-With core pairs on: C 1 C 2 F 6 Cl 8 Cl 8 Cl 8 Cl 8 Cl 8 -

#### 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, 125, for C2-F6 is 23.0 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H4 with the antibonding acceptor orbital, 127, for C2-Cl8 is 25.2 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F6 with the antibonding acceptor orbital, 121, for C1-C2 is 24.9 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F6 with the antibonding acceptor orbital, 126, for C2-H7 is 26.1 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F6 with the antibonding acceptor orbital, 127, for C2-Cl8 is 63.8 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for Cl8 with the antibonding acceptor orbital, 125, for C2-F6 is 46.1 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 ----- 1.787
24 ----- 1.620

23 ----- 0.875

22 ----- -0.937

21 -^-v- -7.425

20 -^-v- -7.711

19 -^-v- -8.851

18 -^-v- -9.043

17 -^-v- -10.13

16 -^-v- -10.23

15 -^-v- -11.89

14 -^-v- -12.40

13 -^-v- -13.23

12 -^-v- -15.68

11 -^-v- -18.79

10 -^-v- -21.40

9 -^-v- -30.24

8 -^-v- -190.1
7 -^-v- -190.1

6 -^-v- -190.5

5 -^-v- -248.6

4 -^-v- -266.8

3 -^-v- -270.3

2 -^-v- -656.0

1 -^-v- -2729.

## 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 = -638.7752574729 Hartrees