ClBr

Chlorobromide

Below shows a graph of Potential Energy vs Bond Length, which compares the different calculated molecules that were made in different software. The 3-21G line was the lowest calculated molecule, so it is no surprise that it is the highest potential energy, which means that this is the worst data of the three. The 6-31G was calculated next, which provided our best calculated value according to this graph, which is surprising since the DZV calculation had the most calculations done to it. For this reason, all later calculations were done using the 6-31G calculation.
Potential Energy vs Bond Length

Chlorobromide Geometries

The best calculated Dipole Moment 1.074637 Debye was while the theoretical Dipole Moment was 0.519 Debye.

MO Diagram

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Highest Occupied Molecular Orbital (HOMO). There are two different HOMO states for the molecule due to the degeneracy of the excited state. 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. Since this molecule has only two atoms, the numbers will be equal values but opposite signs (+-).

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This vibration is the only vibration this molecule has because there are only two atoms. Since the diatomic has only one mode of vibration based on 3N-5. The vibrational frequency was at 417.01cm^-1.

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 2, 2015.

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