## CH2...HCl, methylene singlet-HCl complex

 H3 / C4 H1 - CL2 \ 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

H1 charge= 0.110
CL2 charge=-0.232
H3 charge= 0.333
C4 charge=-0.544
H5 charge= 0.332
with a dipole moment of 0.35253 Debye

## Bond Lengths:

between H1 and CL2: distance=1.313 ang___ between H1 and C4: distance=2.597 ang___
between H3 and C4: distance=1.129 ang___ between C4 and H5: distance=1.129 ang___

## Bond Angles:

for H3-H1-CL2: angle=155.0 deg___ for C4-H1-CL2: angle=179.7 deg___
for H5-H1-CL2: angle=154.8 deg___

## Bond Orders (Mulliken):

between H1 and CL2: order=0.905___ between H1 and C4: order=0.074___
between H3 and C4: order=0.931___ between C4 and H5: order=0.931___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for H1-Cl2 with 1.9997 electrons
__has 36.85% H 1 character in a s orbital
__has 63.15% Cl 2 character in a s0.51 p3 hybrid

2. A bonding orbital for H3-C4 with 1.9937 electrons
__has 48.03% H 3 character in a s orbital
__has 51.97% C 4 character in a s0.81 p3 hybrid

3. A bonding orbital for C4-H5 with 1.9937 electrons
__has 51.97% C 4 character in a s0.81 p3 hybrid
__has 48.03% H 5 character in a s orbital

10. A lone pair orbital for Cl2 with 1.9994 electrons

11. A lone pair orbital for Cl2 with 1.9992 electrons
__made from a p-pi orbital ( 99.96% p)

12. A lone pair orbital for Cl2 with 1.9989 electrons
__made from a p-pi orbital ( 99.96% p)

13. A lone pair orbital for C4 with 1.9900 electrons

-With core pairs on:Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 C 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 H3-C4 with the antibonding acceptor orbital, 71, for H1-Cl2 is 6.15 kJ/mol.

The interaction of bonding donor orbital, 3, for C4-H5 with the antibonding acceptor orbital, 71, for H1-Cl2 is 6.19 kJ/mol.

The interaction of lone pair donor orbital, 13, for C4 with the antibonding acceptor orbital, 71, for H1-Cl2 is 5.56 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.

17 ----- 2.619

16 ----- 2.185

15 ----- -0.931

14 ----- -5.993

13 -^-v- -6.577

12 -^-v- -8.018 11 -^-v- -8.020

10 -^-v- -10.79

9 -^-v- -11.71

8 -^-v- -17.36

7 -^-v- -20.97

6 -^-v- -190.3 5 -^-v- -190.3

4 -^-v- -190.7

3 -^-v- -248.7

2 -^-v- -269.3

1 -^-v- -2729.

## 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 = -499.9845657201 Hartrees