PF3

This is the page for the PF3 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.

From here the dipole moments were found

theory	X	Y	Z	/D/
621G	0.572308	.068947	3.390445	3.391285
631G	.036697	.078386	3.912513	3.913470
DZV	.031857	.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 IR values and vibrations calculated 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/PF3FINAL
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding 621G_PF3.png
      ...copying
./Jmol.js
         to
/Users/student/Documents/GormanNate/PF3FINAL/Jmol.js
      ...copying
./JmolApplet.jar
         to
/Users/student/Documents/GormanNate/PF3FINAL/JmolApplet.jar
      ...copying
file:/Users/student/Documents/GormanNate/621G_PF3.log
         to
      ...compressing large data file to
/Users/student/Documents/GormanNate/PF3FINAL/621G_PF3.log.gz
/Users/student/Documents/GormanNate/PF3FINAL/621G_PF3.log.gz
      ...adding 621G_PF3.spt
  ...jmolApplet1
      ...adding 631G_PF3.png
      ...copying
file:/Users/student/Documents/GormanNate/631G_PF3.log
         to
      ...compressing large data file to
/Users/student/Documents/GormanNate/PF3FINAL/631G_PF3.log.gz
/Users/student/Documents/GormanNate/PF3FINAL/631G_PF3.log.gz
      ...adding 631G_PF3.spt
  ...jmolApplet2
      ...adding DZV_PF3.png
      ...copying
file:/Users/student/Documents/GormanNate/DZV_PF3.log
         to
      ...compressing large data file to
/Users/student/Documents/GormanNate/PF3FINAL/DZV_PF3.log.gz
/Users/student/Documents/GormanNate/PF3FINAL/DZV_PF3.log.gz
      ...adding DZV_PF3.spt
  ...jmolApplet3
      ...adding DZV_HOMO_PF3.png
      ...adding DZV_HOMO_PF3.spt
  ...jmolApplet4
      ...adding DZV_LUMO_PF3.png
      ...adding DZV_LUMO_PF3.spt
  ...jmolApplet5
      ...adding DZV_ELECTROSTATIC_PF3.png
      ...adding DZV_ELECTROSTATIC_PF3.spt
  ...jmolApplet6
      ...adding DZV_PARTIAL_PF3.png
      ...adding DZV_PARTIAL_PF3.spt