## Li2CH2

 H3 | C1 - LI2 / | LI4 H5
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=-1.958
LI2 charge= 0.553
H3 charge= 0.343
LI4 charge= 0.714
H5 charge= 0.346
with a dipole moment of 4.73842 Debye

## Bond Lengths:

between C1 and LI2: distance=2.085 ang___ between C1 and H3: distance=1.112 ang___
between C1 and LI4: distance=1.997 ang___ between C1 and H5: distance=1.113 ang___
between LI2 and LI4: distance=3.442 ang___

## Bond Angles:

for H3-C1-LI2: angle=101.2 deg___ for LI4-C1-LI2: angle=114.9 deg___
for H5-C1-LI2: angle=98.49 deg___

## Bond Orders (Mulliken):

between C1 and LI2: order=0.809___ between C1 and H3: order=0.946___
between C1 and LI4: order=0.712___ between C1 and H5: order=0.942___
between LI2 and LI4: order=0.060___

## 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-Li2 with 1.9837 electrons
__has 88.94% C 1 character in a s0.31 p3 hybrid
__has 11.06% Li 2 character in a s orbital

2. A bonding orbital for C1-H3 with 1.9983 electrons
__has 57.95% C 1 character in a sp2.36 hybrid
__has 42.05% H 3 character in a s orbital

3. A bonding orbital for C1-H5 with 1.9981 electrons
__has 57.78% C 1 character in a sp2.43 hybrid
__has 42.22% H 5 character in a s orbital

7. A lone pair orbital for C1 with 1.9042 electrons

-With core pairs on: C 1 Li 2 Li 4 -

#### 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, 2, for C1-H3 with the lone pair acceptor orbital, 8, for Li4 is 3.59 kJ/mol.

The interaction of bonding donor orbital, 3, for C1-H5 with the lone pair acceptor orbital, 8, for Li4 is 3.59 kJ/mol.

The interaction of lone pair donor orbital, 7, for C1 with the lone pair acceptor orbital, 8, for Li4 is 176. 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 ----- 0.713

10 ----- 0.528

9 ----- -1.025

8 ----- -1.573

7 -^-v- -2.749

6 -^-v- -4.042

5 -^-v- -6.893

4 -^-v- -12.78

3 -^-v- -49.05

2 -^-v- -49.23

1 -^-v- -263.3

## 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 = -54.2655681272 Hartrees