C8H6

Phenylacetylene (C₈H₆)

This shows different orbitals and charge differences for the molecule nitrogen dioxide. There are also different vibrations for this molecule toward the bottom. The best Dipole Moment we have for this molecule is at 0.697708 Debye while the theoretical was 0.656 Debye.

UV VIS Spectrum

Transition from Ground State to Excited State #	Oscillator Strength	Excitation Energy (nm)
1	0.204532	210.17
2	0.001935	203.17
5	0.093386	174.26
6	0.926358	154.25
7	1.783207	150.39
9	0.004835	131.58
10	0.006934	126.47

The oscillator strength is related to the transition in that the only relative peaks would have an oscillator strength greater than 0. The excitation energy was converted into nm for comparison.

IR Spectrum

C8H6 Geometries

Vibration 1-10
Vibration 11-20
Vibration 21-36
Comparing the calculated vibrations to the IR Spectrum, we get the following;
    vibrations 1-2 are too small to be in the IR Spectrum shown
    first semi-large peak on right ~550cm^-1 contains vibrations 3-6
    second large peak on right ~600-750cm^-1 contains vibrations 7-9
    third semi-large peak on right ~800cm^-1 contains vibrations 10-13
    fourth semi-large peak on right ~950cm^-1 contains vibration 14
    fifth small dual peaks on right ~1000-1150cm^-1 contains vibrations 15-20
    sixth semi-large peaks on right ~1250-1400cm^-1 contains vibrations 21-25
    seventh semi-large triple peaks on right ~1450-1700cm^-1 contains vibrations 26-29
    eighth semi-small peak on right ~2200cm^-1 contains vibration 30
    second large peak on left ~3100 contains vibrations 31-35
    first large peak on left ~3300 contains vibration 36

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Highest Occupied Molecular Orbital (HOMO). HOMO was calculated using valence electrons from both atoms and divided by 2 in order to represent that there are two electrons on each sub-shell.

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Lowest Unoccupied Molecular Orbital (LUMO). After the HOMO state, LUMO represents when one electron has entered into the next excited state.

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Electrostatic potential is the potential for electrons to be in certain places around the molecule. The red represents a very likely place for the electrons, while going down the color spectrum to blue is where the electrons are not likely to be around.

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Partial atomic charges relates to the Molecular Electrostatic Potential in that there is an uneven charge distribution. Partial atomic charges gives the specific non-integer values that shows the polarity.

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 14.2.12_2015.01.22 2015-01-22 21:48 on Mar 3, 2015.

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