Once the molecule file is fully loaded, the image at right will become live. At that time the "activate 3-D" icon
![]()
will disappear.
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 experimental.
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 spectra of Hydrogen Sulfide
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.
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/AN_Website/H2S
adding JmolPopIn.js
...jmolApplet0
...adding 6-21G_Bond_Angles___Lengths.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding 6-21G_Bond_Angles___Lengths.spt
...jmolApplet1
...adding 6-31G_Bond_Angles___Lengths.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding 6-31G_Bond_Angles___Lengths.spt
...jmolApplet2
...adding DZV_Bond_Angles___Lengths.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding DZV_Bond_Angles___Lengths.spt
...jmolApplet3
...adding Electrostatic_Potential.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding Electrostatic_Potential.spt
...jmolApplet4
...adding Partial_Atomic_Charges.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding Partial_Atomic_Charges.spt
...jmolApplet5
...adding HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding HOMO.spt
...jmolApplet6
...adding LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding LUMO.spt
...jmolApplet7
...adding H2S_Stretch_2691.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding H2S_Stretch_2691.spt
...jmolApplet8
...adding H2S_Stretch_2671.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding H2S_Stretch_2671.spt
...jmolApplet9
...adding H2S_Wobble_1319.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding H2S_Wobble_1319.spt
...jmolApplet10
...adding H2S_Rock_13_56.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AN_Website/H2S
...adding H2S_Rock_13_56.spt
