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The best geometry for the highest level of theory, DZV, was used to calculate the bond lengths and bond angles. The bond length for the C-C bonds are 1.39-1.41 angstroms, C-H bonds are 1.7-1.8 angstroms, and the C-Me bonds are 1.52 angstroms. The bond angles were all around 119-120 degrees and the hydrogens on the methyl groups had angles about 107-110 degrees.

This is a structure of o-xylene.

These are the bond lengths associated with the best geometry of o-xylene.

These are the bond angles associated with the best geometry of o-xylene.

The HOMO and LUMO where then found and the molecular orbital diagram is shown in Figure 1. (INSERT)

The highest occupied molecular orbital for o-xylene is at 29. This is calculated by the sum of electrons (58) divided by two.

The lowest unoccupied molecular orbital for o-xylene is then calculated to be 30, which is one more orbital that the HOMO.

The partial atomic charges and electrostatic potential are also calculated and shown in the diagrams below.

The partial atomic charge shown in this structure is derived from the partial negative and partial positive charges distributed from the electrons in the bond.

This diagram shows the electrostatic potential. The blue is the highest potential and the red is the lowest potential. The green is the intermediate potential.

The vibrational frequencies were calculated from the highest level theory and best geometry, DZV. The associated IR spectrum is shown in Figure 2.

Figure 2: IR spectrum of o-xylene, collected from an outside source¹ that ranges from 500-4000 cm^-1.

This vibrational frequency is associated with C-Me stretching.

This vibrational frequency is associated with a C-H wag.

This vibrational frequency is associated with a C-Me stretching.

This vibrational frequency is associated with a oscillation of the C-H.

This vibrational frequency is associated with stretching of the aromatic ring.

The UV-Vis peaks were then calculated and are listed in Table 1 below.

Table 1: Lists the oscillation strength and wavelength of o-xylene.

Oscillater Strength	Wavelength (nm)
1.104008	150.49
1.428811	149.58
0.018935	127.44

A UV-Vis spectrum was not acquired for this molecule. A literature value of 260 nm was obtained².

Dipole moments were also calculated and compared to a literature value.

Table 2: List of dipole moments for all levels of theory.

Theory Level	Dipole Moment (Debye)
AM1	0.461782
PM3	0.457608
6-21G	0.558818
6-31G	0.553172
DZV	0.646282

    The experimental value³ is 0.62 Debyes, which is very close to the calculated DZV dipole moment listed in Table 2.



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