The best optimized geometry came from the DZV (Double Zeta Valence) level of ab initio calculations.
DZV calculations contained the largest basis set of the computational
sets used in this lab and gave the lowest energy geometry of all used
levels of calculation. The partial atomic charges were calculated by
wxMacMolPlt software and reported in the live display over each atom.
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The optimized geometry calculated by the 6-21G computational package
live image is shown here.
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The optimized geometry calculated by the 6-31G computational package
live image is shown here.
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This live display shows the electrostatic potential mapped on the
molecular surface calculated from the best optimized geometry of the
molecule.
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The highest occupied molecular orbital (HOMO) is shown in the live
display. The HOMO is the highest energy level that is occupied by
electrons in the molecule.
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The lowest unoccupied molecular orbital (LUMO) is shown in the live
display. This is the lowest energy orbital that does not contain
electrons.
The ethylene IR spectrum is shown below with each vibration labeled A-E. The circled peak is likely a combination band due to vibrations A and B being observed. Some similar vibrations were observed at the same wavenumber due to the same atoms vibrating at the same time, the best representation of the vibration was chosen as the peak. | ||||||
The live display of vibration A is shown here with wavenumber 916.15 cm-1.
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The live display of vibration B is shown here with wavenumber 1110.72 cm-1.
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The live display of vibration C is shown here with wavenumber 1494.52 cm-1.
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The live display of vibration D is shown here with wavenumber 1811.69 cm-1.
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The live display of vibration E is shown here with wavenumber 3429.7 cm-1.
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