## CF3CH3: 1,1,1-trifluoroethane

 F3 H8 H7 \ | / F5 - C1 - C2 / \ F4 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= 0.674
C2 charge=-0.613
F3 charge=-0.220
F4 charge=-0.220
F5 charge=-0.220
H6 charge= 0.200
H7 charge= 0.200
H8 charge= 0.200
with a dipole moment of 2.58736 Debye

## Bond Lengths:

between C1 and C2: distance=1.511 ang___ between C1 and F3: distance=1.374 ang___
between C1 and F4: distance=1.374 ang___ between C1 and F5: distance=1.374 ang___
between C2 and F3: distance=2.394 ang___ between C2 and F4: distance=2.395 ang___
between C2 and F5: distance=2.394 ang___ between C2 and H6: distance=1.101 ang___
between C2 and H7: distance=1.101 ang___ between C2 and H8: distance=1.101 ang___

## Bond Angles:

for F3-C1-C2: angle=112.0 deg___ for F4-C1-C2: angle=112.0 deg___
for F5-C1-C2: angle=112.0 deg___ for H6-C2-C1: angle=109.3 deg___
for H7-C2-C1: angle=109.3 deg___ for H8-C2-C1: angle=109.3 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.965___ between C1 and F3: order=1.005___
between C1 and F4: order=1.005___ between C1 and F5: order=1.005___
between C2 and F3: order=-0.067___ between C2 and F4: order=-0.067___
between C2 and F5: order=-0.067___ between C2 and H6: order=0.964___
between C2 and H7: order=0.964___ between C2 and H8: order=0.964___

## 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 1.9960 electrons
__has 51.35% C 1 character in a sp1.90 hybrid
__has 48.65% C 2 character in a s0.92 p3 hybrid

2. A bonding orbital for C1-F3 with 1.9942 electrons
__has 28.34% C 1 character in a s0.84 p3 hybrid
__has 71.66% F 3 character in a s0.97 p3 hybrid

3. A bonding orbital for C1-F4 with 1.9942 electrons
__has 28.34% C 1 character in a s0.84 p3 hybrid
__has 71.66% F 4 character in a s0.97 p3 hybrid

4. A bonding orbital for C1-F5 with 1.9942 electrons
__has 28.34% C 1 character in a s0.84 p3 hybrid
__has 71.66% F 5 character in a s0.97 p3 hybrid

5. A bonding orbital for C2-H6 with 1.9878 electrons
__has 60.83% C 2 character in a sp2.91 hybrid
__has 39.17% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9878 electrons
__has 60.83% C 2 character in a sp2.91 hybrid
__has 39.17% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 1.9878 electrons
__has 60.83% C 2 character in a sp2.91 hybrid
__has 39.17% H 8 character in a s orbital

13. A lone pair orbital for F3 with 1.9906 electrons

14. A lone pair orbital for F3 with 1.9692 electrons

15. A lone pair orbital for F3 with 1.9583 electrons
__made from a p-pi orbital ( 99.97% p)

16. A lone pair orbital for F4 with 1.9906 electrons

17. A lone pair orbital for F4 with 1.9693 electrons

18. A lone pair orbital for F4 with 1.9584 electrons
__made from a p-pi orbital ( 99.97% p)

19. A lone pair orbital for F5 with 1.9906 electrons

20. A lone pair orbital for F5 with 1.9692 electrons

21. A lone pair orbital for F5 with 1.9584 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: C 1 C 2 F 3 F 4 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, 5, for C2-H6 with the antibonding acceptor orbital, 133, for C1-F3 is 22.3 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H7 with the antibonding acceptor orbital, 135, for C1-F5 is 22.3 kJ/mol.

The interaction of bonding donor orbital, 7, for C2-H8 with the antibonding acceptor orbital, 134, for C1-F4 is 22.3 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 132, for C1-C2 is 28.5 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 134, for C1-F4 is 21.4 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 135, for C1-F5 is 20.8 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for F3 with the antibonding acceptor orbital, 134, for C1-F4 is 50.3 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for F3 with the antibonding acceptor orbital, 135, for C1-F5 is 50.9 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F4 with the antibonding acceptor orbital, 132, for C1-C2 is 28.5 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F4 with the antibonding acceptor orbital, 133, for C1-F3 is 20.7 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for F4 with the antibonding acceptor orbital, 135, for C1-F5 is 21.4 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F4 with the antibonding acceptor orbital, 133, for C1-F3 is 50.8 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for F4 with the antibonding acceptor orbital, 135, for C1-F5 is 50.1 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F5 with the antibonding acceptor orbital, 132, for C1-C2 is 28.5 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F5 with the antibonding acceptor orbital, 133, for C1-F3 is 21.3 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for F5 with the antibonding acceptor orbital, 134, for C1-F4 is 20.8 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F5 with the antibonding acceptor orbital, 133, for C1-F3 is 50.2 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for F5 with the antibonding acceptor orbital, 134, for C1-F4 is 50.7 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 ----- 1.965

24 ----- 1.526
23 ----- 1.449 22 ----- 1.442

21 -^-v- -9.497

20 -^-v- -9.686

19 -^-v- -9.848 18 -^-v- -9.850

17 -^-v- -10.96 16 -^-v- -10.97

15 -^-v- -11.27 14 -^-v- -11.27

13 -^-v- -13.43

12 -^-v- -14.67 11 -^-v- -14.68

10 -^-v- -16.63

9 -^-v- -19.66

8 -^-v- -30.25 7 -^-v- -30.25

6 -^-v- -32.52

5 -^-v- -267.2

4 -^-v- -273.1

3 -^-v- -656.6 2 -^-v- -656.6 1 -^-v- -656.6

## 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 = -377.7171824959 Hartrees