C6H5Cl

Quantum Calculations for Chlorobenzene

This page contains:

the optimized geometry
the highest occupied molecular orbital
vibrational frequency data
UV-Vis transition calculations

C₆H₅Cl Optimized Geometry

The most optimal geometry was determined by the conformation with the lowest energy. MOPAC was used to guess an initial geometry, which was then given to MacMolPt to set up calculations. The calculations were run in GAMESS at three different levels of theory. After each theory calculation, the lowest energy conformation was used as the beginning guess for the next level. When the calculation finally converged at the DZV level, that conformation had the lowest energy and was determined to be the best geometry.

According to these calculations, the best geometry for C₆H₅Cl has bond lengths of 1.81 Angstroms between the chlorine atom and its neighboring carbon, and 1.4 Angstroms between the other carbons.

Lit comparison: Experimental values³ were obtained of 1.7252 Angstroms between the chlorine atom and its neighboring carbon, and 1.4025 Angstroms between that carbon and the two connected to it. The distance between those carbons and the other carbons they are connected to was 1.3864 Angstroms, and 1.3987 Angstroms between the carbon opposite to the chlorine and the carbons connected to it. So the calculations differed only slightly from the experimental values, which is to be expected because the calculations are based on approximations, not exact values.

C₆H₅Cl HOMO

The highest energy molecular orbital that is occupied by electrons is called the HOMO. The HOMO of C₆H₅Cl is shown to the right.

Motion of C₆H₅Cl at 861cm^-1

Vibrational frequencies are the frequencies at which a molecule vibrates. In the presence of Infrared Radiation, the vibrations can be detected. The frequency of this motion is 861cm^-1, and corresponds to the first peak on the right shown above⁴.

Motion of C₆H₅Cl at 1118cm^-1

The frequency 1118cm^-1 corresponds to the motion depicted on the left, and corresponds to the peak⁴ that comes after 1000cm^-1.

Motion of C₆H₅Cl at 1637cm^-1

The frequency 1637cm^-1 corresponds to the motion depicted on the right, and corresponds to the peak shown above⁴ at around 1500cm^-1.

Motion of C₆H₅Cl at 1773cm^-1

The frequency 1773cm^-1 corresponds to the motion depicted on the left, and corresponds to the peak shown above⁴ at around 1600cm^-1.

Motion of C₆H₅Cl at 3406cm^-1

The frequency 3406cm^-1 corresponds to the motion depicted on the right, and corresponds to the peak large peak on the far left above⁴. The following two motions also correspond to that peak.

Motion of C₆H₅Cl at 3428cm^-1

The frequency 3428cm^-1 corresponds to the motion depicted on the left, and corresponds to the peak on the far left above⁴.

Motion of C₆H₅Cl at 3431cm^-1

The frequency 3431cm^-1 corresponds to the motion depicted on the right, and corresponds to the peak on the far left above⁴.

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

Page skeleton and JavaScript generated by export to web function using Jmol 11.8.20 2010-02-28 19:28 on Mar 17, 2010.

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