H2S

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Hydrogen Sulfide

Below are the 3 levels of theory observed for optimized geometries, bond angles and lengths for each level of theory are shown.

6-21G was the lowest level of theory obtained.

6-31G was the next highest level of theory and it was the level that showed the values for bond length and angle that most matched the literature values shown in table 1.

DZV was the highest level theory for geometry optimization obtained.

Table 1: Bond Length and Angle from Literature

H-S Bond	1.3356 Angstroms
S-H-S Angle	92.11 Degrees

Electrostatic potential is shown as a surface across the molecule. Where red is the area of low electrostatic potential and the blue is the area of high electrostatic potential.

Partial atomic charges on Hydrogen Sulfide are shown. They are created by the distribution of charge on the molecule.

The highest occupied molecular orbital was found to be orbital 9.

The lowest unoccupied molecular orbital would be the next highest one, orbital 10. This orbital would become occupied with enough energy put into the molecule.

Table 2: Dipole moments for each level of theory

Theory	Dipole (Debyes)
6-21G	1.85049
6-31G	1.86605
AM1	1.85971
DZV	1.84473
PM3	1.77531

Adding diffuse functions to the best level of theory DZV, values are closer to the experimental value of 0.970 Debye.

Table 3: Dipole moments of DZV level of theory after adding diffuse functions.

Diffuse Functions (DZV)	Dipole (Debyes)
300	1.02607
310	1.03523
301	1.05129
311	1.05101

Figure 1: Experimental IR spectrum of Hydrogen Sulfide

http://webbook.nist.gov/cgi/cbook.cgi?Spec=C7783064&Index=0&Type=IR&Large=on

Below are animations of each observable and notable peaks in the IR spectra that was calculated by the DZV level of theory. Each value is in wavenumbers.

The only real useful peak that is definitive in IR spectra with sulfer is the S-H stretch that is observed around the 2500-2600 range.

The peaks match up fairly well, the stretching peak shows up at around 2700 wavenumbers, and the S-H wobble is reflected in the very intense peaks around 1300 wavenumbers.

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 14.2.15_2015.07.09 2015-07-09 22:22 on Feb 29, 2016.

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