O2 Data & Diagrams


O2 Diagram The 6-31G basis set was used for the optimized
geometry  due to the fact that it gave the highest
correlation between the literature values of the
bond lenghts and dipole moments and the experimental
values calculated.


Calculated Bond Length :  1.194824 A
Literature Value: 1.208 A

Calculated Dipole Moment: 0.0 Debye
Literature Value: 0.0 Debye
O2 Elecron Density O2 Electron Density
O2 Electrosatic Potential O2 Electrostatic Potential
O2 HOMO O2 HOMO Diagram
o2 good
 Click on image to view enlarged graph of
energy as a function of bond length.

It can be clearly seen from the graph that a larger
basis set leads to a lower potential energy curve.
In this graph the 6-311G basis set gives the lowest
potential energy curve.

                                                  



Back