Ethylbenzene geom.

Bond Length Assignments for Ethyl Benzene

The geometry of ethyl benzene was calculated using several basis sets. Of the basis sets used, Double Zeta Valence (DZV) was chosen as the most optimal geometry configuration since those calculations resulted in the lowest energy, which correlates to the most accurate representation of the actual molecule.

Below is a table of literature values for expected bond lengths for ethyl benzene.

Literature Values for Bond Lengths¹
Bond	Bond Length (nm)
C=C	0.1337±0.006
C-C	0.1395±0.003
C-H	0.1084±0.006

Comparing these literature values to the picture to the right, it is seen that the DZV calculations resulted in determining accurate bond lengths.

Molecular Orbitals

To view the HOMO and LUMO states for ethyl benzenze, click here.

Molecular Polarity

To view information on the polarity of this molecule, click here.

Spectroscopy

To view IR and UV-Vis information on ethyl benzene, click here.

Home

References
(1) Weast, Robert C., Melvin J. Astle, and William H. Beyer. "Element Properties." CRC Handbook of Chemistry and Physics: A Ready-reference Book of Chemical and Physical Data. 60th ed. Boca Raton, FL: CRC, 1984. N. pag. Print.

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

Page skeleton and JavaScript generated by export to web function using Jmol 13.0.12 2013-01-23 21:55 on Mar 3, 2013.

Using directory C:/Users/Hannah Schoechert/Desktop/WebPage/Ethylbenzene/Ethylbenzene geom.
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding ethylbenzene_geom.png
Could not find or open:
./Jmol.js
Please check that you are using a Jmol.jar that is part of a full Jmol distribution.
Could not find or open:
./JmolApplet.jar
Please check that you are using a Jmol.jar that is part of a full Jmol distribution.
      ...copying
C:/Users/Hannah Schoechert/Downloads/New folder/Ethylbenzene/C8H10_DZV_ops.log
         to
      ...compressing large data file to
C:/Users/Hannah Schoechert/Desktop/WebPage/Ethylbenzene/Ethylbenzene geom./C8H10_DZV_ops.log.gz
C:/Users/Hannah Schoechert/Desktop/WebPage/Ethylbenzene/Ethylbenzene geom./C8H10_DZV_ops.log.gz
      ...adding ethylbenzene_geom.spt
  adding JmolSpin.js