## Be+...CH2=CH2 radical complex ion, C2v*

 H7 BE3 H5 \ / \ / H6 - C1 - C2 - H4
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.263
C2 charge=-0.298
BE3 charge= 0.900
H4 charge= 0.170
H5 charge= 0.170
H6 charge= 0.159
H7 charge= 0.160
with a dipole moment of 7.38294 Debye

## Bond Lengths:

between C1 and C2: distance=1.497 ang___ between C1 and BE3: distance=1.841 ang___
between C1 and H6: distance=1.100 ang___ between C1 and H7: distance=1.100 ang___
between C2 and BE3: distance=1.840 ang___ between C2 and H4: distance=1.100 ang___
between C2 and H5: distance=1.100 ang___

## Bond Angles:

for BE3-C1-C2: angle=65.98 deg___ for H4-C2-C1: angle=119.1 deg___
for H5-C2-C1: angle=119.1 deg___ for H6-C1-C2: angle=119.0 deg___
for H7-C1-C2: angle=119.1 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.803___ between C1 and BE3: order=0.762___
between C1 and H6: order=0.937___ between C1 and H7: order=0.937___
between C2 and BE3: order=0.763___ between C2 and H4: order=0.937___
between C2 and H5: order=0.937___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for C1-C2 with 0.9990 electrons
__has 50.01% C 1 character in a sp2.03 hybrid
__has 49.99% C 2 character in a sp2.03 hybrid

2. A bonding orbital for C1-Be3 with 0.9883 electrons
__has 84.19% C 1 character in a s0.31 p3 hybrid
__has 15.81% Be 3 character in a sp1.13 hybrid

3. A bonding orbital for C1-H6 with 0.9946 electrons
__has 63.05% C 1 character in a sp2.36 hybrid
__has 36.95% H 6 character in a s orbital

4. A bonding orbital for C1-H7 with 0.9946 electrons
__has 63.06% C 1 character in a sp2.36 hybrid
__has 36.94% H 7 character in a s orbital

5. A bonding orbital for C2-Be3 with 0.9883 electrons
__has 84.21% C 2 character in a s0.31 p3 hybrid
__has 15.79% Be 3 character in a sp1.13 hybrid

6. A bonding orbital for C2-H4 with 0.9946 electrons
__has 63.05% C 2 character in a sp2.36 hybrid
__has 36.95% H 4 character in a s orbital

7. A bonding orbital for C2-H5 with 0.9946 electrons
__has 63.05% C 2 character in a sp2.36 hybrid
__has 36.95% H 5 character in a s orbital

-With core pairs on: C 1 C 2 Be 3 -

#### Up Electrons

1. A bonding orbital for C1-C2 with 0.9994 electrons
__has 50.00% C 1 character in a sp1.92 hybrid
__has 50.00% C 2 character in a sp1.92 hybrid

2. A bonding orbital for C1-C2 with 0.8188 electrons
__has 49.89% C 1 character in a p3 hybrid
__has 50.11% C 2 character in a p3 hybrid

3. A bonding orbital for C1-H6 with 0.9934 electrons
__has 62.49% C 1 character in a sp2.08 hybrid
__has 37.51% H 6 character in a s orbital

4. A bonding orbital for C1-H7 with 0.9934 electrons
__has 62.50% C 1 character in a sp2.08 hybrid
__has 37.50% H 7 character in a s orbital

5. A bonding orbital for C2-H4 with 0.9934 electrons
__has 62.51% C 2 character in a sp2.08 hybrid
__has 37.49% H 4 character in a s orbital

6. A bonding orbital for C2-H5 with 0.9934 electrons
__has 62.51% C 2 character in a sp2.08 hybrid
__has 37.49% H 5 character in a s orbital

10. A lone pair orbital for Be3 with 0.1853 electrons

-With core pairs on: C 1 C 2 Be 3 -

#### 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, 1, for C1-C2 with the lone pair acceptor orbital, 10, for Be3 is 14.3 kJ/mol.

The interaction of the second bonding donor orbital, 2, for C1-C2 with the lone pair acceptor orbital, 10, for Be3 is 394. kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H6 with the lone pair acceptor orbital, 10, for Be3 is 5.02 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H7 with the lone pair acceptor orbital, 10, for Be3 is 5.02 kJ/mol.

The interaction of bonding donor orbital, 5, for C2-H4 with the lone pair acceptor orbital, 10, for Be3 is 5.02 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H5 with the lone pair acceptor orbital, 10, for Be3 is 5.02 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. Only the spin up electron orbital energies are given.

14 ----- -3.443

13 ----- -4.187

12 ----- -6.874

11 ----- -10.17

10 -^--- -10.72

9 -^-v- -14.60
8 -^-v- -14.64

7 -^-v- -16.57

6 -^-v- -17.24

5 -^-v- -20.38

4 -^-v- -25.03

3 -^-v- -114.6

2 -^-v- -272.8 1 -^-v- -272.8

## 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 = -92.9548932901 Hartrees

The unsymmetrical complex is lower in energy. See also: A. Alex, T. Clark, J. Amer. CHem. Soc., 1992, 114, 506-10. and H. Hofman, T. Clark, J. Amer. CHem. Soc., 1991, 113, 2422-5.