The following motion of vibration for p-Xylene can be displayed
using the below buttons, the primary motions displayed can be associated
with the IR peak in the experimental vibrational spectrum.
Starting from the region of 500
cm
-1the vibration mode can be seen by clicking on the 556.88 cm^-1 button.
UV-VIS
The calculated UV-Vis results can be seen in the table 1. From the
table, the transition energy and wavelength was determined by choosing
the highest oscillator strength available in each basis set.
For the highest oscillator strength, the transition in the DZV basis set
gives the highest intensity with a transition energy of 8.51 eV. No
experimental data was found for the UV-Vis spectra of p-Xylene.
Table 1: UV-Vis calculations for p-Xylene.
|
Wavelength (nm)
|
Transition Energy (eV)
|
Oscillator Strength
|
6-21G
|
146.44
|
8.44
|
1.494207
|
6-31G
|
146.53
|
8.46
|
1.555011
|
DZV
|
150.86
|
8.51
|
1.595426
|
Created by Andrew Balliet and Jaime Hernandez
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Documents/Jaime_Andy/WEBSITE/p-XYLENE/Vibration and UV-VIS
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