Be2+...H2C=CH2, ethylene and Be2+ symmetrical complex (C2v)*

H7BE3
\ / \
H6 - C1 - C2 - H4
\
H5
The ion charge 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= 0.060
C2 charge= 0.089
BE3 charge= 1.292
H4 charge= 0.135
H5 charge= 0.136
H6 charge= 0.144
H7 charge= 0.141
with a dipole moment of 13.82862 Debye

Bond Lengths:

between C1 and C2: distance=1.405 ang___ between C1 and BE3: distance=2.128 ang___
between C1 and H6: distance=1.109 ang___ between C1 and H7: distance=1.109 ang___
between C2 and BE3: distance=2.127 ang___ between C2 and H4: distance=1.109 ang___
between C2 and H5: distance=1.109 ang___

Bond Angles:

for BE3-C1-C2: angle=70.70 deg___ for H4-C2-C1: angle=120.9 deg___
for H5-C2-C1: angle=120.8 deg___ for H6-C1-C2: angle=120.9 deg___
for H7-C1-C2: angle=120.8 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.978___ between C1 and BE3: order=0.490___
between C1 and H6: order=0.909___ between C1 and H7: order=0.909___
between C2 and BE3: order=0.490___ between C2 and H4: order=0.909___
between C2 and H5: order=0.909___

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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 1.9986 electrons
__has 50.00% C 1 character in a sp1.71 hybrid
__has 50.00% C 2 character in a sp1.71 hybrid

2. A bonding orbital for C1-C2 with 1.5975 electrons
__has 49.98% C 1 character in a s0.08 p3 hybrid
__has 50.02% C 2 character in a s0.08 p3 hybrid

3. A bonding orbital for C1-H6 with 1.9856 electrons
__has 64.63% C 1 character in a sp2.17 hybrid
__has 35.37% H 6 character in a s orbital

4. A bonding orbital for C1-H7 with 1.9856 electrons
__has 64.64% C 1 character in a sp2.17 hybrid
__has 35.36% H 7 character in a s orbital

5. A bonding orbital for C2-H4 with 1.9856 electrons
__has 64.64% C 2 character in a sp2.17 hybrid
__has 35.36% H 4 character in a s orbital

6. A bonding orbital for C2-H5 with 1.9856 electrons
__has 64.64% C 2 character in a sp2.17 hybrid
__has 35.36% H 5 character in a s orbital

10. A lone pair orbital for Be3 with 0.4029 electrons
__made from a sp0.12 hybrid

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

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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 14.5 kJ/mol.

The interaction of the second bonding donor orbital, 2, for C1-C2 with the lone pair acceptor orbital, 10, for Be3 is 897. kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H6 with the lone pair acceptor orbital, 10, for Be3 is 4.68 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H7 with the lone pair acceptor orbital, 10, for Be3 is 4.68 kJ/mol.

The interaction of bonding donor orbital, 5, for C2-H4 with the lone pair acceptor orbital, 10, for Be3 is 4.68 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H5 with the lone pair acceptor orbital, 10, for Be3 is 4.68 kJ/mol.

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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 ----- -11.17


12 ----- -13.20


11 ----- -16.03

10 ----- -16.81


9 -^-v- -20.90

8 -^-v- -21.85


7 -^-v- -22.87


6 -^-v- -23.92


5 -^-v- -26.75


4 -^-v- -32.02


3 -^-v- -123.5


2 -^-v- -280.1
1 -^-v- -280.1

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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 = -92.4595381454 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.

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