## CH3SH2+ ion

 H3 H7 \ | H5 - C1 - S2 / | H4 H6
The ion charge is 1.

## Atomic Charges and Dipole Moment

C1 charge=-0.373
S2 charge= 0.216
H3 charge= 0.234
H4 charge= 0.178
H5 charge= 0.235
H6 charge= 0.254
H7 charge= 0.254
with a dipole moment of 1.52279 Debye

## Bond Lengths:

between C1 and S2: distance=1.856 ang___ between C1 and H3: distance=1.102 ang___
between C1 and H4: distance=1.099 ang___ between C1 and H5: distance=1.102 ang___
between S2 and H6: distance=1.374 ang___ between S2 and H7: distance=1.374 ang___

## Bond Angles:

for H3-C1-S2: angle=105.9 deg___ for H4-C1-S2: angle=110.6 deg___
for H5-C1-S2: angle=105.9 deg___ for H6-S2-C1: angle=99.91 deg___
for H7-S2-C1: angle=99.93 deg___

## Bond Orders (Mulliken):

between C1 and S2: order=0.832___ between C1 and H3: order=0.921___
between C1 and H4: order=0.926___ between C1 and H5: order=0.921___
between S2 and H6: order=0.922___ between S2 and H7: order=0.922___

## 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 C1-S2 with 1.9941 electrons
__has 43.88% C 1 character in a s0.71 p3 hybrid
__has 56.12% S 2 character in a s0.68 p3 hybrid

2. A bonding orbital for C1-H3 with 1.9914 electrons
__has 62.78% C 1 character in a sp2.76 hybrid
__has 37.22% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9954 electrons
__has 62.64% C 1 character in a sp2.60 hybrid
__has 37.36% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9915 electrons
__has 62.78% C 1 character in a sp2.76 hybrid
__has 37.22% H 5 character in a s orbital

5. A bonding orbital for S2-H6 with 1.9930 electrons
__has 59.94% S 2 character in a s0.52 p3 hybrid
__has 40.06% H 6 character in a s orbital

6. A bonding orbital for S2-H7 with 1.9929 electrons
__has 59.94% S 2 character in a s0.52 p3 hybrid
__has 40.06% H 7 character in a s orbital

13. A lone pair orbital for S2 with 1.9947 electrons

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

#### 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.

## 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 ----- -2.875

16 ----- -6.296

15 ----- -7.195

14 ----- -7.360

13 -^-v- -14.91

12 -^-v- -15.99

11 -^-v- -16.48

10 -^-v- -17.76

9 -^-v- -18.83

8 -^-v- -23.01

7 -^-v- -27.42

6 -^-v- -163.5

5 -^-v- -163.7
4 -^-v- -163.8

3 -^-v- -216.6

2 -^-v- -273.4

1 -^-v- -2395.

## 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 = -439.0569846522 Hartrees