Diatomic Oxygen Calculations  
 This page is dedicated to the claculations of diatomic oxygen.  All of the calculations were performed from the optimized geometry of the 6-311G theory.  
This picture shows the length of the double bond between the two oxygen atom.
This picture shows the length of the double bond between the two oxygen atom.  The calculated bond length was 0.119 nm.  It should be assumed that the bond angle is 180°.  One interesting note is that one of the MOPAC calculations produced an optimized geometry that had a triple bond.  The literature value from the National Institue of standards and Technology website of the bond length is 0.1208 nm.  These values are close, which means the 6-311G theory was accurate.  
 
This diagram shows the HOMO of the diatomic oxygen molecule.
This diagram shows the HOMO of the diatomic oxygen molecule.  This is the Pz orbital.  From the image, it can be determined that the HOMO is an anti-bonding orbital.  It should also be noted that the LUMO was a Py anti-bonding orbital.    
                              
On the left is a graph of the bond potential energy.  The graph on the right shows a closer view of the graph on the left.  The graph on the right shows that there are actually differences between the 6-31G and 6-311G levels of theory.  
The above graphs are of the bond potential energy of the doubel bond in diatiomic oxygen.  The differnt lines show the differnt levels of theory and the higher level of theory corilated to a more accurate potential.  

There was no vibrational data for diatomic oxygen.  

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