Molecular Orbital calculations of Hydrogen Chloride, Sulfur Dioxide, and m-dichlorobenzene
|
Jmol13 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D AM1 bond length and bond angle for SO2
|
|
AM1 geometry optimization gave a bond length value of 1.43 angstroms
between each of the S=O bonds. A bond angle of 107.9 degrees was
present.
|
|
Jmol14 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D PM3 bond length and bond angle for SO2
|
|
PM3 geometry optimization gave a bond length value of 1.44 angstroms
between each of the S=O bonds. A bond angle of 106.1 degrees was
present.
|
|
Jmol15 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D 6-21G bond length and bond angle for SO2
|
|
6-21G geometry optimization gave a bond length value of 1.53 angstroms
between each of the S=O bonds. A bond angle of 113.9 degrees was
present.
|
|
Jmol16 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D 6-31G bond length and bond angle for SO2
|
|
6-31G geometry optimization gave a bond length value of 1.55 angstroms
between each of the S=O bonds. A bond angle of 113.2 degrees was
present.
|
|
Jmol17 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D DZV bond length and bond angle for SO2
|
|
DZV geometry optimization gave a bond length value of 1.53 angstroms
between each of the S=O bonds. A bond angle of 112.8 degrees was
present.
|
|
Jmol18 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D The electrostatic potential of SO2
|
|
This is the electrostatic potential of SO2. The red areas represent the
lowest electrostatic potentials and the blue areas represent the highest
electrostatic potentials. Intermediate colors represent intermediate
potentials.
|
|
Jmol19 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D Partial atomic charges on each atom of SO2
|
|
The partial atomic charge on each atom is shown in the diagram on the
left. The values of the partial charges on each atom were created by the
symmetrical distribution of electrons in the chemical bonds.
|
|
Jmol20 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D Highest occupied molecular orbital of SO2
|
|
This is the highest occupied molecular orbital (HOMO) at orbital 16.
Orbital 16 was chosen for the HOMO because SO2 has a total number of 32
electrons, and the number of total electrons was divided by two.
|
|
Jmol21 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D Lowest unoccupied molecular orbital of SO2
|
|
This is the lowest unoccupied molecular orbital (LUMO) at orbital 17.
Orbital 17 was chosen as the LUMO because the HOMO is in orbital 16.
|
|
Jmol22 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D Vibrational bend of SO2
|
|
The vibrational bend of the SO2 molecule can be visualized in the diagram on the right.
|
|
Jmol23 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D Vibrational stretch of SO2
|
|
The vibrational stretch of the SO2 molecule can be visualized in the diagram on the left.
|
|
Jmol24 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D Vibrational symmetrical stretch of SO2
|
|
The vibrational symmetrical stretch of the SO2 molecule can be visualized in the diagram on the right.
A reference IR Spectrum can be found on NIST.
|
The experimental dipole moment (Db) for SO2 is 2.899024 using 6-21G geometry optimization.
The literature value is 1.62.³ There was an error of 78.9% in the
experimental dipole moment value compared to literature.
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
adding JmolPopIn.js
...jmolApplet0
...adding HCl_AM1.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/HCl/HCl_AM1.log
to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_AM1.log
...adding HCl_AM1.spt
...jmolApplet1
...adding HCl_PM3.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/HCl/HCl_PM3.log
to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_PM3.log
...adding HCl_PM3.spt
...jmolApplet2
...adding HCl_DZV_diffuse14.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/HCl/HCl_DZV_diffuse14.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_DZV_diffuse14.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_DZV_diffuse14.log.gz
...adding HCl_DZV_diffuse14.spt
...jmolApplet3
...adding HCl_6-21G_diffuse09.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/HCl/HCl_6-21G_diffuse9.log
to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_6-21G_diffuse9.log
...adding HCl_6-21G_diffuse09.spt
...jmolApplet4
...adding HCl_6-31G_diffuse14.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/HCl/HCl_6-31G_diffuse14.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_6-31G_diffuse14.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_6-31G_diffuse14.log.gz
...adding HCl_6-31G_diffuse14.spt
...jmolApplet5
...adding HCl_DZV_diffuse14_HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding HCl_DZV_diffuse14_HOMO.spt
...jmolApplet6
...adding HCl_DZV_diffuse14_LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding HCl_DZV_diffuse14_LUMO.spt
...jmolApplet7
...adding HCl_DZV_diffuse14_ElectrostaticPotential.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding HCl_DZV_diffuse14_ElectrostaticPotential.spt
...jmolApplet8
...adding HCl_DZV_diffuse14_PartialAtomicCharge.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding HCl_DZV_diffuse14_PartialAtomicCharge.spt
...jmolApplet9
...adding HCl_DZV_diffuse14_S_SigmaBonding.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding HCl_DZV_diffuse14_S_SigmaBonding.spt
...jmolApplet10
...adding HCl_DZV_diffuse14_SP_SigmaBonding.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding HCl_DZV_diffuse14_SP_SigmaBonding.spt
...jmolApplet11
...adding HCl_DZV_diffuse14_P_NonBonding.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding HCl_DZV_diffuse14_P_NonBonding.spt
...jmolApplet12
...adding HCl_DZV_diffuse14_VibrationalStretch.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/HCl/HCl_DZV_vibfreq.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_DZV_vibfreq.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/HCl_DZV_vibfreq.log.gz
...adding HCl_DZV_diffuse14_VibrationalStretch.spt
...jmolApplet13
...adding SO2_AM1.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/SO2/SO2_AM1.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_AM1.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_AM1.log.gz
...adding SO2_AM1.spt
...jmolApplet14
...adding SO2_PM3.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/SO2/SO2_PM3.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_PM3.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_PM3.log.gz
...adding SO2_PM3.spt
...jmolApplet15
...adding SO2_6-21G.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/SO2/SO2_6-21G.log
to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_6-21G.log
...adding SO2_6-21G.spt
...jmolApplet16
...adding SO2_6-31G.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/SO2/SO2_6-31G.log
to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_6-31G.log
...adding SO2_6-31G.spt
...jmolApplet17
...adding SO2_DZV.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/SO2/SO2_DZV.log
to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_DZV.log
...adding SO2_DZV.spt
...jmolApplet18
...adding SO2_ElectrostaticPotential.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding SO2_ElectrostaticPotential.spt
...jmolApplet19
...adding SO2_PartialAtomicCharge.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding SO2_PartialAtomicCharge.spt
...jmolApplet20
...adding SO2_DZV_HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding SO2_DZV_HOMO.spt
...jmolApplet21
...adding SO2_DZV_LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding SO2_DZV_LUMO.spt
...jmolApplet22
...adding SO2_DZV_VibrationBend.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/SO2/SO2_DZV_vibfreq.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_DZV_vibfreq.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/SO2_DZV_vibfreq.log.gz
...adding SO2_DZV_VibrationBend.spt
...jmolApplet23
...adding SO2_DZV_VibrationStretch.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding SO2_DZV_VibrationStretch.spt
...jmolApplet24
...adding SO2_DZV_VibrationSimStretch.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding SO2_DZV_VibrationSimStretch.spt
...jmolApplet25
...adding mdClb_AM1.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/m-dichlorobenzene/mdClb_AM1.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_AM1.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_AM1.log.gz
...adding mdClb_AM1.spt
...jmolApplet26
...adding mdClb_PM3.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding mdClb_PM3.spt
...jmolApplet27
...adding mdClb_6-21G.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/m-dichlorobenzene/mdClb_6-21G.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_6-21G.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_6-21G.log.gz
...adding mdClb_6-21G.spt
...jmolApplet28
...adding mdClb_6-31G.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/m-dichlorobenzene/mdClb_6-31G.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_6-31G.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_6-31G.log.gz
...adding mdClb_6-31G.spt
...jmolApplet29
...adding mdClb_DZV.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/m-dichlorobenzene/mdClb_DZV.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_DZV.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_DZV.log.gz
...adding mdClb_DZV.spt
...jmolApplet30
...adding mdClb_DZV_HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding mdClb_DZV_HOMO.spt
...jmolApplet31
...adding mdClb_DZV_LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding mdClb_DZV_LUMO.spt
...jmolApplet32
...adding mdClb_DZV_ElectroStaticPotential.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding mdClb_DZV_ElectroStaticPotential.spt
...jmolApplet33
...adding mdClb_DZV_PartialAtomicCharge.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding mdClb_DZV_PartialAtomicCharge.spt
...jmolApplet34
...adding mdClb_DZV_Hstretch.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...copying
file:/Users/student/Desktop/Lab 2 Sean Boulanger/m-dichlorobenzene/mdClb_DZV_vibfreq.log
to
...compressing large data file to
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_DZV_vibfreq.log.gz
/Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb/mdClb_DZV_vibfreq.log.gz
...adding mdClb_DZV_Hstretch.spt
...jmolApplet35
...adding mdClb_DZV_Hwiggle.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding mdClb_DZV_Hwiggle.spt
...jmolApplet36
...adding mdClb_DZV_Cwobble.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding mdClb_DZV_Cwobble.spt
...jmolApplet37
...adding mdClb_DZV_Hjiggle.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Lab 2 Sean Boulanger/SBEK/HCl_SO2_mdClb
...adding mdClb_DZV_Hjiggle.spt