Xylene

This is the page for the xylene molecule, if you are looking for the vibrational animations specifically, it is linked to at the bottom of the page.

The first level of ab initio theory that was calculated was 621G and is linked below.

The information that was found by the 621G was then calculated using 631G, click below to display that model.

Finally, all this information was inputted to the DZV basis set, click below to see the results of that.

Theory	X	Y	Z	/D/
621G	0.422767	-0.144615	0.104012	0.45874
631G	0.494206	-0.175956	0.118731	0.537569
DZV	0.031857	0.068663	3.445687	3.446158

Using this, the highest occupied molecular orbitals and the lowest unoccupied molecular orbitals were found. Click below to view.

From here the electrostatic potential was graphed, click below to see.

Also, the partial atomic charge was calculated, click below to view.

To see the calculated IR values and animations of them click here.

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

Page skeleton and JavaScript generated by export to web function using Jmol 12.2.RC3 2011-08-06 04:51 on Feb 27, 2012.

Using directory /Users/student/Documents/GormanNate/XyleneFinal
  adding JmolPopIn.js
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      ...adding 621G_Xylene.png
      ...copying
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/Users/student/Documents/GormanNate/XyleneFinal/Jmol.js
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./JmolApplet.jar
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      ...copying
file:/Users/student/Documents/GormanNate/621G_Xylene.log
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/Users/student/Documents/GormanNate/XyleneFinal/621G_Xylene.log.gz
/Users/student/Documents/GormanNate/XyleneFinal/621G_Xylene.log.gz
      ...adding 621G_Xylene.spt
  ...jmolApplet1
      ...adding 631G_Xylene.png
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/Users/student/Documents/GormanNate/XyleneFinal/631G_Xylene.log.gz
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      ...adding 631G_Xylene.spt
  ...jmolApplet2
      ...adding DZV_Xylene.png
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file:/Users/student/Documents/GormanNate/DZV_Xylene.log
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/Users/student/Documents/GormanNate/XyleneFinal/DZV_Xylene.log.gz
      ...adding DZV_Xylene.spt
  ...jmolApplet3
      ...adding DZV_HOMO_Xylene.png
      ...adding DZV_HOMO_Xylene.spt
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      ...adding DZV_LUMO_Xylene.png
      ...adding DZV_LUMO_Xylene.spt
  ...jmolApplet5
      ...adding DZV_ELECTROSTATIC_Xylene.png
      ...adding DZV_ELECTROSTATIC_Xylene.spt
  ...jmolApplet6
      ...adding DZV_PARTIAL_Xylene.png
      ...adding DZV_PARTIAL_Xylene.spt