m-xylene
The calculations completed were done using the best ab initio level of theory. The highest level of theory, the DZV basis set, was used.
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Jmol0 will appear here.
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6-21G measurements
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The following three images display the optimized geometries
for the m-xylene molecule using the 6-21G, 6-31G, and DZV basis sets.
The bond lengths and angles, which can be displayed by clicking on and
rotating the images, vary from basis set to basis set thus showing their
differences. Experimental values for bond angles and lengths can be
found in tables 1 and 2 respectively that correspond to the molecule picture in figure 1.1
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6-31G measurements
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Jmol2 will appear here.
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DZV measurements
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Table 1: Literature bond angles for the m-xylene molecule pertaining to figure 1. 1
Figure 1: Image of m-xylene labeled for geometry with respect to tables 1 and 2. 1
Table 2: Literature bond lengths for the m-xylene molecule
pertaining to figure 1. 1
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m-xylene HOMO |
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This image displays the highest occupied molecular orbital (HOMO) for the m-xylene molecule.
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Jmol4 will appear here.
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m-xylene LUMO |
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This image displays the lowest unoccupied molecular orbital (LUMO) for the m-xylene molecule.
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Jmol5 will appear here.
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Molecular Electrostatic Potential for m-xylene |
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This image displays the molecular electrostatic
potential mapped on the molecular surface. Red denotes regions of
relative negative potential, and blue denotes regions of relative
positive charges.
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Jmol6 will appear here.
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Partial atomic charges of m-xylene |
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This image displays the partial atomic charges of the m-xylene molecule.
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The dipole moment obtained from DZV basis set for m-xylene was found to be 0.285957 Debye.
The following images display primary motions at varying
vibrational frequencies that pertain to the experimental IR spectrum
found in figure 2.2
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Jmol7 will appear here.
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Vibrational frequency at 788.08cm-1
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This image displays the primary motion of m-xylene at a vibration frequency of 788.08cm-1.
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Jmol8 will appear here.
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Vibrational frequency at 901.23cm-1
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This image displays the primary motion of m-xylene at a vibrational frequency of 901.23cm-1.
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Jmol9 will appear here.
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Vibrational frequency at 1090.42cm-1
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This image displays the primary motion of m-xylene at a vibrational frequency of 1090.42cm-1.
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Jmol10 will appear here.
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Vibrational frequency at 1481.87cm-1 |
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This image displays the primary motion of m-xylene at a vibrational frequency of 1481.87cm-1.
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Jmol11 will appear here.
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Vibrational frequency at 1656.22cm-1 |
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This image displays the primary motion of m-xylene at a vibrational frequency of 1656.22cm-1.
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Jmol12 will appear here.
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Vibrational frequency at 3206.21cm-1 |
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This image displays the primary motion of m-xylene at a vibrational frequency of 3206.21cm-1.
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Jmol13 will appear here.
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Vibrational frequency at 3298.74cm-1
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This image displays the primary motion of m-xylene at a vibrational frequency of 3298.74cm-1.
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Jmol14 will appear here.
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Vibrational frequency at 3376.90cm-1
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This image displays the primary motion of m-xylene at a vibrational frequency of 3376.90cm-1.
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Figure 2: Experimental IR spectrum of m-xylene.
2
Table 3 shows the UV-Vis results of m-xylene. Note: No experimental data was found for the UV-Vis spectra of this molecule.
Table 3: A table showing the UV-Vis results of m-xylene for the three different theory levels.
Theory Level
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Oscillator Strength
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Excitation Energy (1/cm-1) |
6-21G
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0.959659
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69556.76
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6-21G
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1.426339
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69669.94
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6-31G
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0.969612
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67994.87
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6-31G
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1.422443
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68243.77
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DVZ
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1.058537
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65975.29
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DVZ
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1.443673
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66459.49
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References
1. National Institute of Standard and Technology. http://cccbdb.nist.gov/. Accessed February 2014.
2. Spectral Database for Organic Compunds SDBS. http://sdbs.db.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi. Accessed February 2014.
HOME
Based on template by A. Herráez as modified by J. Gutow
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