SiH2 singlet state

(Please see note at end.)
H3
|
Si1 - H2
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

SI1 charge= 0.140
H2 charge=-0.070
H3 charge=-0.069
with a dipole moment of 0.44717 Debye

Bond Lengths:

between SI1 and H2: distance=1.548 ang___ between SI1 and H3: distance=1.548 ang___

Bond Angles:

for H3-SI1-H2: angle=90.64 deg___

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Bond Orders (Mulliken):

between SI1 and H2: order=0.910___ between SI1 and H3: order=0.910___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for Si1-H2 with 1.9948 electrons
__has 34.25% Si 1 character in a s0.46 p3 hybrid
__has 65.75% H 2 character in a s orbital

2. A bonding orbital for Si1-H3 with 1.9948 electrons
__has 34.24% Si 1 character in a s0.46 p3 hybrid
__has 65.76% H 3 character in a s orbital

8. A lone pair orbital for Si1 with 1.9983 electrons
__made from a sp0.34 hybrid

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 -

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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.

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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.

12 ----- 3.238

11 ----- 1.892

10 ----- 0.246


9 ----- -4.183


8 -^-v- -5.840


7 -^-v- -7.867


6 -^-v- -12.53


5 -^-v- -94.68
4 -^-v- -94.74

3 -^-v- -95.16


2 -^-v- -137.2


1 -^-v- -1772.

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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 = -290.6356258062 Hartrees

The triplet state is calculated to be higher in energy, so this singlet state is the ground state.

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