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Bromobenzene
    The geometry optimizations for the three highest levels of theory are shown below.  The following graphics show the bond lengths and then the bond angles. The literature4 gave a C-C bond length of 1.53 angstroms, C-H bond length of 1.084 angstroms and C-Br bond length of 1.937 angstroms.  The literature also gave internal bond angles of 120 degrees. The three levels of theory gave very similar bond lengths and angles such that they were not significantly different from one another. Because of this DZV was selected as the 'best' geometry optimization purely because it had the largest basis set.



    The bond lengths for 3-21G, 6-31G, and DZV for bromobenzene.



    The bond angles for bromobenze using 3-21G, 6-31G and DZV theory.

    This is the highest occupied molecular orbital at orbital 38.  The orbitals were calculated by summing the amount of electrons in the molecule and dividing by two.

    This is the lowest unoccupied molecular orbital at orbital 39.  This would become occupied if the molecule was excited with the proper amount of energy.

    This is the electrostatic potential of the molecule.  The red area represents the lowest electrostatic potential and blue represents the highest electrostatic potential.  Intermediate colors represent intermediate potentials.
    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 vibrational frequencies were calculated using the highest level of  theory, DZV.  These vibrations would show up on a IR spectrum5 of the molecule, which is shown in figure 1.
IR spec
Figure 1: IR spectrum of brombenzene.  Spectrum spans 500 to 4000 cm-1.

    This vibration is associated with C-H stretching.
    This vibration is associated with C-C stretching in the ring.
    This vibration is associated with C-H oscillations.
    This vibration is associated with C-Br stretching.
    This vibration is associated with C-H wag.
    This vibration is associated with C-Br stretching.
    This vibration is associated with C-C stretching in the ring.

    The UV peaks on a UV-vis spectrum were calculated and are shown in table 1.  These are what are expected to be in an actual UV-vis spectra.

Table 1
:  The calculated values for peaks on a UV-vis spectra.  The oscillator strength shows the probability of that peak being on the graph.
Oscillator strength (unitless)
Wavelength nanometers (nm)
.019393
189.7
1.541675
149.21
1.051824
147.63
    No UV-vis spectra could be found for bromobenzene but a table6 of experimental peaks was found for bromobenzene and is shown in table 2.

Table 2
: The experimental values for Bromobenzene peaks in a UV-vis spectra.  Note that the literature only gave two wavelengths.
Wavelength (nm)
210
264

    The dipole moment was calculated at different levels of theory to find the value closest to the experimental value.  The experimental7 value was found to be 0.06 Debyes indicating a very small but present dipole moment. The calculated values however varied from 1.449615 Debyes (AM1) to 2.395946 Debyes (6-31G) indicating a much larger dipole moment. The very significant difference between these two values indicates that levels of theory used are not effective at calculating the dipole moment for this molecule.

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