## vinyl cation, CH2CH+

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

## Atomic Charges and Dipole Moment

C1 charge=-0.558
C2 charge= 0.399
H3 charge= 0.437
H4 charge= 0.437
H5 charge= 0.283
with a dipole moment of 0.12226 Debye

## Bond Lengths:

between C1 and C2: distance=1.259 ang___ between C1 and H3: distance=1.118 ang___
between C1 and H4: distance=1.118 ang___ between C1 and H5: distance=2.352 ang___
between C2 and H5: distance=1.093 ang___

## Bond Angles:

for H3-C1-C2: angle=122.7 deg___ for H4-C1-C2: angle=122.5 deg___
for H5-C2-C1: angle=179.8 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=2.224___ between C1 and H3: order=0.851___
between C1 and H4: order=0.851___ between C1 and H5: order=0.055___
between C2 and H5: order=0.797___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-C2 with 1.9998 electrons
__has 43.04% C 1 character in a p-pi orbital ( 99.62% p 0.38% d)
__has 56.96% C 2 character in a p-pi orbital ( 99.82% p 0.18% d)

2. A bonding orbital for C1-C2 with 1.9978 electrons
__has 50.74% C 1 character in a sp1.58 hybrid
__has 49.26% C 2 character in a sp0.95 hybrid

3. A bonding orbital for C1-H3 with 1.9300 electrons
__has 66.71% C 1 character in a sp2.24 hybrid
__has 33.29% H 3 character in a s orbital

4. A bonding orbital for C1-H4 with 1.9296 electrons
__has 66.71% C 1 character in a sp2.25 hybrid
__has 33.29% H 4 character in a s orbital

5. A bonding orbital for C2-H5 with 1.9943 electrons
__has 64.66% C 2 character in a sp1.05 hybrid
__has 35.34% H 5 character in a s orbital

8. A lone pair orbital for C2 with 0.1317 electrons
__made from a p-pi orbital ( 99.74% p 0.26% d)

-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 bonding donor orbital, 3, for C1-H3 with the lone pair acceptor orbital, 8, for C2 is 108. kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H4 with the lone pair acceptor orbital, 8, for C2 is 109. 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.

11 ----- -3.657

10 ----- -5.083

9 ----- -8.798

8 ----- -12.46

7 -^-v- -15.62

6 -^-v- -19.05

5 -^-v- -19.81

4 -^-v- -22.32

3 -^-v- -27.68

2 -^-v- -275.0

1 -^-v- -277.1

## 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 = -77.6035641674 Hartrees