This page shows an in-depth analysis of the Benzoic Acid molecule. All of the Jmol representations are from our best experiemental ab initio theory, 6-31G. 6-31G was chosen based on the comparison of the experimental bond lengths and angles from each level of theory to the literature value for the bond lengths and angles of Benzoic Acid. This comparison was done using the figures below and the data from NIST.

   
Figure 1: (a) Left diagram represents bond lengths from the 3-21G level of theory and (b) Right diagram represents bond angles from the 3-21G level of theory.

   
Figure 2: (a) Left diagram represents bond lengths from the 6-31G level of theory and (b) Right diagram represents bond angles from the 6-31G level of theory.

   
Figure 3: (a) Left diagram represents bond lengths from the DZV level of theory and (b) Right diagram represents bond angles from the DZV level of theory.

UV-Vis Absorption Peak Positions

Figure 4:  The graph represents the UV-Vis spectrum of Benzoic Acid.

Table 1: The data presented in this table represents the correlation between the experimental wavelengths and the literature values given in Figure 4.

Experimental Wavelength (nm)	Literature Values (nm)
130.161	220
131.876	230
137.688	231
147.07	235
151.987	250
195.745	252
198.697	260
200.876	275

The Uv-Vis comparison for the 6-31G ab initio results and the literature values shows that the experimental data is fairly incorrect.  As a result, the data has been determined to be useless.

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

Page skeleton and JavaScript generated by export to web function using Jmol 12.0.26 2010-11-06 14:33 on Mar 9, 2011.

Using directory /Users/students/Desktop/ Amber & Kyle/ABandKBwebpage/ABandKB Benzoic Acid Webpage
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