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.
Benzoic Acid HOMO (33A) occurs at a value of 0.077.
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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. | ||
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. | ||
The Benzoic Acid vibrations contributor that was also near the
major vibration contributor on the IR spectrums is seen at 3365
wavenumbers.
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The Benzoic Acid vibration contributor in the middle of the IR spectrum is seen at 1866 wavenumbers.
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The Benzoic Acid vibration contributor seen in the lower part of the IR spectrum is seen at 1295 wavenumbers.
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The Benzoic Acid vibration contributor seen in the mid-lower part of the IR spectrum is seen at 799 wavenumbers.
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The Benzoic Acid lowest vibration contributor on the IR spectrum is seen at 687 wavenumbers.
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