Ethylene
The second set of calculations was done on ethylene due to the fact that it was the next molecule in terms of complexity.
The IR spectrum above can be explained by analyzing the predicted
vibrations of the molecule. The large peak around 1000 wavenumbers
is due to the wagging motions of the atoms. The peak at 1500
wavenumbers is due to antisymmetric wagging and some C-C vibration. The
peak at 1900 wavenumbers is caused by the C-C stretching almost
exclusively. The peaks around 3000 wavenumbers are caused by symmetric
and antisymmetric H-C stretching
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Figure 2.2 (Ethylene)
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Figure 2.2 is the result of the geometry optimization done on ethylene.
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Figure 2.3 (Ethylene 1110.75)
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Figure 2.3 is the first vibrational mode of ethylene at 1110.75 cm^-1.
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Figure 2.4 (Ethylene 1139.44)
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Figure 2.4 is the second vibrational mode at 1139.44 cm^-1.
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Figure 2.5 (Ethylene 1141.01)
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Figure 2.5 is the third vibrational mode at 1141.01 cm^-1.
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Figure 2.6 (Ethylene 1356.6)
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Figure 2.6 is the fourth vibrational mode at 1356.6 cm^-1.
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Figure 2.7 (Ethylene 1494.52)
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Figure 2.7 is the fifth vibrational mode at 1494.52cm^-1.
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Figure 2.8 (Ethylene 1619.76)
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Figure 2.8 shows the sixth vibrational mode at 1619.76cm^-1.
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Figure 2.9 (Ethylene 18.11.17)
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Figure 2.9 shows the seventh vibrational mode at 1811.17 cm^-1.
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Figure 2.10 (Ethylene 3337.5)
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Figure 2.10 shows the eighth vibrational mode at 3337.5 cm^-1.
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Figure 2.11 (Ethylene 3363.69)
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Figure 2.11 shows the ninth vibrational mode at 3363.69 cm^-1.
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Figure 2.12 (Ethylene 3429.69)
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Figure 2.12 shows the tenth vibrational mode at 3429.69 cm^-1.
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Figure 2.13 (Ethylene 3460.56)
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Figure 2.13 shows the eleventh vibrational mode at 3460.56 cm^-1.
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Figure 2.14 (Ethylene Length)
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Figure 2.14 shows the bond lengths in the Ethylene atom. The calculation
gave 1.07 angstroms for the Hydrogen-Carbon bond and 1.33 angstroms for
the Carbon-Carbon double bond. The literature values for the bond
lengths were 1.0860 and 1.3390 angstroms respectively. This gave errors
of 1.5% and .7%.
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Figure 2.15 (Ethylene Angles)
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Figure 2.15 shows the bond angles in the ethylene molecule. The C-C-H Angle was found to be
121.8 and the H-C-H angle was found to be 116.4. The literature values
for the angles are 121.2 and 117.6, which gives errors of .5% and 1.02%.
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Figure 2.16 (Ethylene HOMO)
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Figure 2.16 shows the highest occupied molecular orbital for ethylene.
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Figure 2.17 (Ethylene LUMO)
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Figure 2.17 shows the lowest unoccupied molecular orbital for ethylene.
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Figure 2.18 (Ethylene Electrostatic Potential)
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Figure 2.18 shows the electrostatic potential for ethylene.
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Figure 2.19 (Ethylene Partial Atomic Charge)
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Figure 2.20 shows the partial atomic charge on the atoms in ethylene.
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Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/AVBJ_Main_Directory/Ethylene/Eth_Webpage
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/Users/student/Desktop/AVBJ_Main_Directory/Ethylene/Eth_Webpage/Ethvib.log.gz
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