HSSH, H2S2

H3
|
S1 - S2
|
H4
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

S1 charge=-0.183
S2 charge=-0.183
H3 charge= 0.182
H4 charge= 0.184
with a dipole moment of 1.59654 Debye

Bond Lengths:

between S1 and S2: distance=2.127 ang___ between S1 and H3: distance=1.369 ang___
between S2 and H4: distance=1.368 ang___

Bond Angles:

for H3-S1-S2: angle=98.36 deg___ for H4-S2-S1: angle=98.34 deg___

Top of page.

Bond Orders (Mulliken):

between S1 and S2: order=0.852___ between S1 and H3: order=0.921___
between S2 and H4: order=0.921___

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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for S1-S2 with 1.9946 electrons
__has 50.00% S 1 character in a s0.37 p3 hybrid
__has 50.00% S 2 character in a s0.37 p3 hybrid

2. A bonding orbital for S1-H3 with 1.9958 electrons
__has 56.33% S 1 character in a s0.49 p3 hybrid
__has 43.67% H 3 character in a s orbital

3. A bonding orbital for S2-H4 with 1.9958 electrons
__has 56.33% S 2 character in a s0.49 p3 hybrid
__has 43.67% H 4 character in a s orbital

14. A lone pair orbital for S1 with 1.9990 electrons
__made from a sp0.34 hybrid

15. A lone pair orbital for S1 with 1.9821 electrons
__made from a p3 hybrid

16. A lone pair orbital for S2 with 1.9990 electrons
__made from a sp0.34 hybrid

17. A lone pair orbital for S2 with 1.9821 electrons
__made from a p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 S 2 S 2 S 2 S 2 S 2 -

Top of page.

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 the second lone pair donor orbital, 15, for S1 with the antibonding acceptor orbital, 74, for S2-H4 is 22.1 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for S2 with the antibonding acceptor orbital, 73, for S1-H3 is 22.1 kJ/mol.

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.

21 ----- 4.829


20 ----- -0.140
19 ----- -0.236


18 ----- -2.552


17 -^-v- -6.387 16 -^-v- -6.396


15 -^-v- -8.878


14 -^-v- -10.04


13 -^-v- -11.40


12 -^-v- -16.83


11 -^-v- -20.06


10 -^-v- -155.4 9 -^-v- -155.4

8 -^-v- -155.8 7 -^-v- -155.8

6 -^-v- -155.9 5 -^-v- -155.9


4 -^-v- -208.6 3 -^-v- -208.6


2 -^-v- -2387. 1 -^-v- -2387.

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 = -797.6648626753 Hartrees

Top of page.

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