Benzoic Acid Calculations

Benzoic Acid (C7H6O2)

Displayed below is the HOMO and vibrational frequencies that were calculated for Benzoic Acid.

Below is the calculated HOMO at the highest level of theory, 6-311G.

HOMO 6-311G for Benzoic Acid.

Benzoic Acid HOMO (33A) occurs at a value of 0.077.

Benzoic Acid Bond lengths and angles at 6-311G.

Benzoic Acid Bond lengths and angles at 6-311G which is the "best" level of theory because it is the highest level of theory and has the lowest potential energy.

The bond lengths for a various amount of different bonds among the benzoic ring were measured.

For the carbon-carbon bond in the ring, the calculated value is 1.390. This value was compared to the experimental value of 1.3901. This shows that our calculated value is accurate.

For the carbon=oxygen bond, the calculated value is 1.210. This value was compared to the experimental value of 1.220.

For the carbon-oxygen bond, the calculated value is 1.350. This value was compared to the experimental value of 1.356.

For the carbon-carbon bond outside of the ring, the calculated value is 1.470. This value was compared to the experimental value of 1.481.

For the oxygen-hydrogen bond, the calculated value is 0.950. This values was compared to the experimental value of 0.952.

A few angles were found between a few of the bonds in the chain and outside of it as well.

The angle between the carbon-carbon=carbon bond in the ring is 119.91 degrees.

The angle between the carbon-carbon-hydrogen is 121.24 degrees.

The angle between the hydrogen-oxygen-carbon is 85.01 degrees.

Benzoic Acid major vibration contributor at 4082 wavenumbers.

Displayed below are various vibrational contributors that can be easily observed on the IR spectrum of Benzoic Acid. The IR spectrum can be seen at the NIST web site.

The Benzoic Acid major vibration contributor seen on the IR spectrums is seen at 4082 wavenumbers.

Benzoic Acid near major vibration seen at 3365 wavenumbers.

The Benzoic Acid vibrations contributor that was also near the major vibration contributor on the IR spectrums is seen at 3365 wavenumbers.

Benzoic Acid middle vibration contributor at 1866 wavenumbers.

The Benzoic Acid vibration contributor in the middle of the IR spectrum is seen at 1866 wavenumbers.

Benzoic Acid lower vibration contributor at 1295 wavenumbers.

The Benzoic Acid vibration contributor seen in the lower part of the IR spectrum is seen at 1295 wavenumbers.

Benzoic Acid mid-lower vibration contributor at 799 wavenumbers.

The Benzoic Acid vibration contributor seen in the mid-lower part of the IR spectrum is seen at 799 wavenumbers.

Benzoic Acid lowest vibration contributor at 687 wavenumbers.

The Benzoic Acid lowest vibration contributor on the IR spectrum is seen at 687 wavenumbers.

The dipole moments were calculated for each of the three different level of theories. For 3-21G, the dipole moment /D/ is 2.382. For 6-31G, the dipole moment /D/ is 2.732. For 6-311G, the dipole moment /D/ is 2.691.

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

Page skeleton and JavaScript generated by export to web function using Jmol 11.6.6 2008-09-20 22:06 on Mar 17, 2009.

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