Levels of Theory Used
We used five different methods for calculating bond length. AM1 and PM3 were the simplest calculations. 6-21G, 6-31G , and Double Zeta Valence (DZV) used increasingly larger basis sets and were ab initio calculations making them computationally more difficult but theoretically more accurate.
AM1 was the simplest level of theory used.

PM3 was the second highest level of experimental geometry used to calculate bond length.
6-21G was the first ab initio calculation ran.

6-31G was another ab initio calculation with a larger basis set.

DZV was the most computationally intense level of theory used to calculate bond length

The highest occupied molecular orbital was orbital 11.
The lowest unoccupied molecular orbital was orbital 12.

The electrostatic potential represents the potential surface around the molecule. The red regions are low electrostatic potential while the blue regions are the highest electrostatic potential.

The partial atomic charge of each atom in a molecule is due to differences in electronegativity of the atom.

The vibrational frequency of the C-S stretch at the DZV level of theory was calculated to be 1307.83 cm^-1

Table 1: Pictures of the valence level bonding orbitals obtained using DZV level theory

Type of Bonding	Orbital
Sigma P*
Pi P*
Pi P
Sigma P
Sigma S*
Sigma S

Table 2: Calculated dipole moments using different levels of theory. The literature value was 1.98

Theory	Best Dipole Moment using diffuse calculations  (Db)	Percent Error (%)
6-21G	1.651772	16.6
6-31G	1.576670	20.4
DZV	1.739227	12.2

Each model was improved using diffuse functions and the best value, the value closest to the literature value, is shown.

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