## CH3SH, Methylthiol

 H3 \ H5 - C1 - S2 / | H4 H6
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=-0.371
S2 charge=-0.306
H3 charge= 0.204
H4 charge= 0.131
H5 charge= 0.132
H6 charge= 0.209
with a dipole moment of 1.74058 Debye

## Bond Lengths:

between C1 and S2: distance=1.851 ang___ between C1 and H3: distance=1.101 ang___
between C1 and H4: distance=1.101 ang___ between C1 and H5: distance=1.101 ang___
between S2 and H6: distance=1.363 ang___

## Bond Angles:

for H3-C1-S2: angle=106.0 deg___ for H4-C1-S2: angle=111.1 deg___
for H5-C1-S2: angle=111.2 deg___ for H6-S2-C1: angle=96.73 deg___

## Bond Orders (Mulliken):

between C1 and S2: order=0.812___ between C1 and H3: order=0.961___
between C1 and H4: order=0.951___ between C1 and H5: order=0.950___
between S2 and H6: order=0.942___

## 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 1.9954 electrons
__has 51.79% C 1 character in a s0.92 p3 hybrid
__has 48.21% S 2 character in a s0.58 p3 hybrid

2. A bonding orbital for C1-H3 with 1.9942 electrons
__has 60.25% C 1 character in a s0.98 p3 hybrid
__has 39.75% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9977 electrons
__has 60.13% C 1 character in a sp2.84 hybrid
__has 39.87% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9977 electrons
__has 60.14% C 1 character in a sp2.84 hybrid
__has 39.86% H 5 character in a s orbital

5. A bonding orbital for S2-H6 with 1.9915 electrons
__has 55.16% S 2 character in a s0.49 p3 hybrid
__has 44.84% H 6 character in a s orbital

12. A lone pair orbital for S2 with 1.9949 electrons

13. A lone pair orbital for S2 with 1.9778 electrons
__made from a p-pi orbital ( 99.97% p)

-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.

The interaction of the second lone pair donor orbital, 13, for S2 with the antibonding acceptor orbital, 77, for C1-H4 is 21.5 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for S2 with the antibonding acceptor orbital, 78, for C1-H5 is 21.6 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 ----- 3.279

16 ----- 2.511

15 ----- 0.354

14 ----- -0.382

13 -^-v- -5.603

12 -^-v- -8.123

11 -^-v- -9.634

10 -^-v- -10.44

9 -^-v- -11.02

8 -^-v- -15.86

7 -^-v- -19.21

6 -^-v- -154.4

5 -^-v- -154.8

4 -^-v- -154.9

3 -^-v- -207.6

2 -^-v- -267.1

1 -^-v- -2386.

## 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 = -438.7541286572 Hartrees