OZONE

Ozone

The three buttons below show the bond lengths and bond angle of an Ozone molecule. The best optimized geometry came from the ab initio result of DZV (double zeta valence) because it is the highest basis set.

Literature values: 0.12716nm, 117.47° ¹	321G	631G	DZV
Bond length	0.131 nm	0.125 nm	0.126 nm
Bond angle	117.0°	119.6°	119.7°

The two buttons below display the HOMO Orbitals and the LUMO orbitals of an Ozone molecule with the best geometry. The HOMO is the highest occupied molecular orbital, which was found to be the 12th orbital, and the LUMO is the lowest un occupied molecular orbital which is the 13th orbital.

A live display of the electrostatic potential will be shown on the right if clicking on the button below.

The partial charges of an Ozone molecule will appear to the right if clicking on the button below.

An IR Spectrum can be found of Ozone if clicking on the link provided below.

IR Spectrum²

Live Display of Vibrations

Dipole Moments

Level of theory	Value (Debeye)
AM1	1.199606
PM3	1.708266
321G	0.516532
631G	0.605217
DZV	0.672483
Literature Value³	0.530

The best ab initio basis set compared to the literature value appeared to be 321G. This was not expected because it is one of the smallest basis sets and the higher the basis set usually gives better results.

Home Page Oxygen Flourobezene

References:
(1)Lide, D., Eds. CRC Handbook of Chemistry and Physics, 73; CRC Press Inc.: Coca Raton, FL, 1992; 9.21.
(2)NIST, http://webbook.nist.gov/cgi/cbook.cgi?ID=C10028156&Units=SI&Mask=80#IR-Spec accessed Mar. 6, 2011
(3) National Institute of Standards and Technology, http://cccbdb.nist.gov/ (Accessed March 8, 2011)

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

Page skeleton and JavaScript generated by export to web function using Jmol 12.0.26 2010-11-06 14:33 on Mar 6, 2011.

Using directory /Users/students/Desktop/Lucas & Stef/Flourobenzene/Web Page/Ozone
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