## CH3CH2-, ethyl carbanion

 H3 H6 \ / H5 - C1 - C2 - H7 / H4
The ion charge is -1.

## Atomic Charges and Dipole Moment

C1 charge= 0.800
C2 charge=-1.788
H3 charge=-0.273
H4 charge=-0.155
H5 charge=-0.156
H6 charge= 0.287
H7 charge= 0.286
with a dipole moment of 3.98614 Debye

## Bond Lengths:

between C1 and C2: distance=1.547 ang___ between C1 and H3: distance=1.138 ang___
between C1 and H4: distance=1.114 ang___ between C1 and H5: distance=1.114 ang___
between C1 and H6: distance=2.191 ang___ between C1 and H7: distance=2.192 ang___
between C2 and H3: distance=2.331 ang___ between C2 and H6: distance=1.116 ang___
between C2 and H7: distance=1.116 ang___

## Bond Angles:

for H3-C1-C2: angle=119.6 deg___ for H4-C1-C2: angle=111.0 deg___
for H5-C1-C2: angle=110.9 deg___ for H6-C2-C1: angle=109.6 deg___
for H7-C2-C1: angle=109.6 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.971___ between C1 and H3: order=1.021___
between C1 and H4: order=0.975___ between C1 and H5: order=0.975___
between C1 and H6: order=-0.066___ between C1 and H7: order=-0.066___
between C2 and H3: order=-0.074___ between C2 and H6: order=1.042___
between C2 and H7: order=1.042___

## 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 1.9967 electrons
__has 56.53% C 1 character in a sp1.76 hybrid
__has 43.47% C 2 character in a sp2.39 hybrid

2. A bonding orbital for C1-H3 with 1.9946 electrons
__has 55.44% C 1 character in a s0.84 p3 hybrid
__has 44.56% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9912 electrons
__has 56.87% C 1 character in a s0.80 p3 hybrid
__has 43.13% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9912 electrons
__has 56.87% C 1 character in a s0.80 p3 hybrid
__has 43.13% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 1.9868 electrons
__has 54.90% C 2 character in a s0.99 p3 hybrid
__has 45.10% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9869 electrons
__has 54.90% C 2 character in a s0.99 p3 hybrid
__has 45.10% H 7 character in a s orbital

9. A lone pair orbital for C2 with 1.9258 electrons
__made from a s0.79 p3 hybrid

-With core pairs on: C 1 C 2 -

#### 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 lone pair donor orbital, 9, for C2 with the antibonding acceptor orbital, 74, for C1-H3 is 79.4 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.

13 ----- 9.171
12 ----- 8.856

11 ----- 7.719

10 ----- 6.675

9 -^-v- 3.377

8 -^-v- -1.155

7 -^-v- -1.887

6 -^-v- -3.516

5 -^-v- -3.963

4 -^-v- -7.496

3 -^-v- -11.37

2 -^-v- -258.0

1 -^-v- -260.1

## 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 = -79.1624811249 Hartrees