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Styrene

    The geometry optimization for the energy levels; 6-21G, 6-31G, and DZV. The diagrams for those models are shown below. The bond lengths and bond angles are both shown on separate models. Bond lengths found in the Handbook of Chemistry and Physics 66th edition (CRC), says that there is an average bond length of 1.395 angstroms for the aromatic carbon to carbon bonds, 1.084 angstroms for the carbon to hydrogen bonds in the aromatic². For the substituent on the aromatic ring the CRC says that the bond length from the aromatic carbon to the closest carbon should be 1.530 angstroms, the simple carbon to carbon double bond is 1.337 angstroms, and the carbon to hydrogen bonds should be 1.091 angstroms.
    The CRC averages mostly agree with our diagrams with the biggest difference is our 1.47 angstrom aromatic carbon to non aromatic carbon bond compared to the literature 1.530 angstroms².
    All three diagrams look identical with similar bond lengths with error factored in. The DVZ model was used for future quantum calculations because of its data set optimization.

The bond lengths for 6-21G, 6-31G, and DZV for Styrene.

These are the separate models for the bond angles for 6-21G, 6-31G, and DZV calculated from the exact same models used for their respective bond length calculations.

The bond angles for 6-21G, 6-31G, and DZV for Styrene.

This model is showing the highest occupied molecular orbital (HOMO) for the Styrene. The HOMO for Styrene was found to be at orbital 28.

As for the lowest unoccupied molecular orbital (LUMO) for Styrene. The LUMO for Styrene was found to be at 29, which is simply found by taking the HOMO and adding an orbital because the LUMO will be higher in energy than the HOMO.

This is the electrostatic potential of the Styrene molecule. The red zone represents the lowest electrostatic potential and blue represents the highest electrostatic potential. Intermediate colors represents intermediate potential respectively.

The partial atomic charge on each atom is shown in this diagram. They are created by the asymmetric distribution of electrons in a chemical bond.

The vibration frequencies were calculated from the DVZ vibration calculation. These vibrations correspond to an IR spectrum from the National Institute of standards and technology (NIST)³. The IR spectrum is shown below in Figure 1.

Figure 1: IR spectrum of Styrene³. Spectrum spans from 500 to 4000 cm^-1

IR vibration showing carbon to hydrogen stretching.

IR vibration showing carbon to hydrogen waggling in plane with the molecule.

Another IR vibration showing carbon to hydrogen waggling also in plane with the molecule as well as stretching in the ethyl group.

Again, another IR vibration showing carbon to hydrogen waggling also in plane with the molecule.

IR vibration showing the some major flexing in the aromatic ring.

A UV-Vis spectrum was collected from NIST as well as seen below in Figure 2³. The UV peaks were calculated and are shown in Table 1.

Table 1:The calculated values for peaks on a UV-Vis spectra. The oscillator strength shows the probability of the peak being on the graph, the valves found needed to be significantly greater than zero (>0.5) to correspond to relevant data.

Oscillator Strength (Unitless)	Wavelength nanometers (nm)
0.714662	171.01268
1.004786	159.36272
0.580282	138.99573

Figure 2: UV-Vis spectrum found from NIST³. Spectrum shows a broad peak from 225 nm to 265 nm.

The dipole moment was calculated using each of the three models; 6-21G, 6-31G, and DZV. The known dipole moment is ~0.13 debye, not surprising because of the simplicity of the molecule and that the small dipole moment can be attributed to the lack of symmetry. Our data reflects this lack of dipole moment with our average from the different models used for the quantum calculations averaging around that 0.13 debye known number. Our individual dipole moments can be seen in Table 2.

Table 2: The different dipole moments calculated for styrene.

Styrene PE3 Cal.	0.004653 debye
Styrene AM1 Cal.	0.005926 debye
Styrene 6-21G Cal.	0.122438 debye
Styrene 6-31G Cal.	0.164162 debye
Styrene DZV Cal.	0.179910 debye

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