still of jmol image
Ethylbenzene

The buttons will change the display to the right. 


Below is a table of selected bond lengths and angles.

3-21G 6-31G DZV Literature
C-C(ring) 1.3922 1.3954 1.4033 1.399**
Tertiary carbon, angle exterior to ring 118.55 118.81 118.87
Tertiary carbon, angle interior to ring 122.90 122.38 122.26
Table 7 - Selected bond lengths and angles.  **taken from benzene1.

Again we see the smaller 6-31G basis set producing values closer to those measured. 




Press the button below to display ethylbenzene's generated HOMO.


Displayed is the pi bonds about the conjugated ring. 

The button below will display the vibrational motion associated with 820.05 cm^-1, and can be attributed to rotation of the conjugated ring carbons.


The motion associated with 901.9cm^-1 can be displayed by pressing the button below.  The motion is the rotation of hydrogen atoms about the conjugated ring.

Press the button below to show the motion associated with 3288.34 cm^-1 and it can be attributed to C-H stretching.

Below is the button for 3416.72 cm^-1. vibrations


Ultraviolet visual range electronic excitation wavenumbers were calculated and range from 52000 cm^-1 to 89000 cm^-1.  A study by Etzkorn published in Atmospheric Environment reports uv vis wavenumbers ranging from 38000 cm^-1 to 39000 cm^-14.

(1)  Lide, D. R., CRC Handbook of Chemistry and Physics, 77th Edition, CRC Press, 1996-1997.

(4)  Etzkorn, T; Klotz, B; et al.  Atmospheric Environment.  33,  525-540 1999.
Based on template by A. Herr‡ez 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 31, 2010.