CH2SH2 (*see note)

H6
/
H3S2
\ / \
C1H5
/
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

C1 charge=-0.923
S2 charge= 0.062
H3 charge= 0.296
H4 charge= 0.295
H5 charge= 0.182
H6 charge= 0.086
with a dipole moment of 2.35618 Debye

Bond Lengths:

between C1 and S2: distance=1.687 ang___ between C1 and H3: distance=1.093 ang___
between C1 and H4: distance=1.092 ang___ between C1 and H6: distance=2.699 ang___
between S2 and H5: distance=1.383 ang___ between S2 and H6: distance=1.447 ang___

Bond Angles:

for H3-C1-S2: angle=110.9 deg___ for H4-C1-S2: angle=119.7 deg___
for H5-S2-C1: angle=106.8 deg___ for H6-S2-C1: angle=118.7 deg___

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Bond Orders (Mulliken):

between C1 and S2: order=1.191___ between C1 and H3: order=0.964___
between C1 and H4: order=0.966___ between C1 and H6: order=0.095___
between S2 and H5: order=0.903___ between S2 and H6: order=0.819___

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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-S2 with 1.9929 electrons
__has 44.41% C 1 character in a sp2.93 hybrid
__has 55.59% S 2 character in a sp2.22 hybrid

2. A bonding orbital for C1-H3 with 1.9853 electrons
__has 60.43% C 1 character in a sp2.18 hybrid
__has 39.57% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9951 electrons
__has 60.27% C 1 character in a sp2.02 hybrid
__has 39.73% H 4 character in a s orbital

4. A bonding orbital for S2-H5 with 1.9895 electrons
__has 56.71% S 2 character in a s0.55 p3 hybrid
__has 43.29% H 5 character in a s orbital

5. A bonding orbital for S2-H6 with 1.9875 electrons
__has 55.74% S 2 character in a s0.41 p3 hybrid
__has 44.26% H 6 character in a s orbital

12. A lone pair orbital for C1 with 1.7127 electrons
__made from a s0.34 p3 hybrid

13. A lone pair orbital for S2 with 1.9872 electrons
__made from a sp1.38 hybrid

79. A antibonding orbital for S2-H6 with 0.1842 electrons
__has 44.26% S 2 character in a s0.41 p3 hybrid
__has 55.74% H 6 character in a s orbital

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

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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 lone pair donor orbital, 12, for C1 with the antibonding acceptor orbital, 78, for S2-H5 is 65.2 kJ/mol.

The interaction of lone pair donor orbital, 12, for C1 with the antibonding acceptor orbital, 79, for S2-H6 is 194. kJ/mol.

The interaction of lone pair donor orbital, 13, for S2 with the antibonding acceptor orbital, 77, for C1-H4 is 26.2 kJ/mol.

The interaction of antibonding donor orbital, 79, for S2-H6 with the antibonding acceptor orbital, 78, for S2-H5 is 23.5 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.

17 ----- 3.577

16 ----- 0.431


15 ----- -0.498

14 ----- -0.631


13 -^-v- -4.514


12 -^-v- -7.810


11 -^-v- -9.933


10 -^-v- -11.19

9 -^-v- -11.51


8 -^-v- -15.45


7 -^-v- -20.60


6 -^-v- -156.6

5 -^-v- -156.8
4 -^-v- -156.9


3 -^-v- -209.7


2 -^-v- -265.8


1 -^-v- -2389.

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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 = -438.6494558888 Hartrees

*Note: Compare to CH3SH

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