Be+...CH2=CH2 radical complex ion, unsymmetrical*

H7BE3H5
\ | /
H6 - C1 = C2 - H4
The ion charge is 1. The multiplicity is 2.

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=-0.020
C2 charge=-0.209
BE3 charge= 0.597
H4 charge= 0.161
H5 charge= 0.161
H6 charge= 0.154
H7 charge= 0.154
with a dipole moment of 7.96306 Debye

Bond Lengths:

between C1 and C2: distance=1.379 ang___ between C1 and BE3: distance=2.762 ang___
between C1 and H6: distance=1.098 ang___ between C1 and H7: distance=1.098 ang___
between C2 and BE3: distance=2.044 ang___ between C2 and H4: distance=1.105 ang___
between C2 and H5: distance=1.105 ang___

Bond Angles:

for BE3-C1-C2: angle=45.34 deg___ for H4-C2-C1: angle=119.1 deg___
for H5-C2-C1: angle=119.2 deg___ for H6-C1-C2: angle=121.3 deg___
for H7-C1-C2: angle=121.4 deg___

Top of page.

Bond Orders (Mulliken):

between C1 and C2: order=1.446___ between C1 and BE3: order=0.094___
between C1 and H6: order=0.929___ between C1 and H7: order=0.929___
between C2 and BE3: order=0.430___ between C2 and H4: order=0.917___
between C2 and H5: order=0.917___

Top of page.

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

Sorry this section is not available (GAMESS had trouble with the NBO analysis).

Top of page.

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 ----- -3.690


13 ----- -6.755

12 ----- -6.855


11 ----- -8.805


10 -^--- -11.15


9 -^-v- -14.69
8 -^-v- -14.79


7 -^-v- -16.49


6 -^-v- -17.65


5 -^-v- -20.55


4 -^-v- -25.21


3 -^-v- -113.5


2 -^-v- -272.9

1 -^-v- -273.2

Top of page.

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 = -92.9889122821 Hartrees

The symmetrical complex is higher in energy, but is more important in reaction mechanisms. 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.

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page