A web page containing Jmol applets

Ethylene

Ethylene is an small polyatomic molcule that includes only two carbons and four hydrogens. It is a colorless flammable gas with a certain odor. It is the simplest alkene group, a molecule with carbon-carbon double bonds.

6-21

This first diagram shows the structure of the 6-21 geometric basis. Its the smallest of the three ab initio groups.

It shows the bond angles and the bond lengths between each atom. Most of the the lengths and angles should be the same, so only the lengths and angles that are different are shown.

6-31

This diagram shows the structure of the 6-31 geometric basis. Its the second biggest of the three ab initio groups.

This diagram also shows the bond angles and lengths between each atom in the molecule.

DZV

This first diagram shows the structure of the DZV geometric basis. Its the largest of the three ab initio groups.

It also shows the bond lengths and angles between each atom. This diagram is the best example to the actual molecule in its most natural geometry. It's the best example because it has the closest bond angles and lengths to the natural geometry. Also, the dipole moment of the DZV structure turned out to be .005046 Debye.

HOMO

HOMO is an acronym that stands for Highest Occupied Molecular Orbital. Which is the 1-Pi orbital.

To determine the HOMO, its the addition of each atomic number and divided by two.

LUMO

LUMO is an acronym that stands for Lowest Unoccupied Molecular Orbital. Which is the 2-Pi orbital.

To determine LUMO is by taking the value from HOMO and adding 1 to it.

Molecular Electrostatic Potential

The molecular electrostatic potential is the potential energy of a proton at a particular location near a molecule. Which gives the field around the molecule.

The field around the molecule represents positive and negative electrostatic potential. The red represents more negative and the attraction of the proton, and blue represents the more positive and the repulsion of the proton.

Partial Atomic Charges

The partial atomic charge of the molecule is the charge of the atom based from the interactions from the other atoms within the molecule.

Vibrational Frequencies

These frequencies were chosen based on from the IR Spectrum¹ These diagrams were chosen from the main intense peaks from the IR spectrum.

Click the link below to see the vibrational frequency at 915 cm^-1.

Click the link below to see the vibrational frequency at 1493 cm^-1.

Click the link below to see the vibrational frequency at 1809 cm^-1.

References

(1)http://webbook.nist.gov/. For the description of ethylene and the IR spectrum.

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

Page skeleton and JavaScript generated by export to web function using Jmol 12.2.RC3 2011-08-06 04:51 on Feb 28, 2012.

Using directory /Users/student/Desktop/jordankelly pchem website/C2H4
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding 621_Geo_C2H4.png
      ...copying
./Jmol.js
         to
/Users/student/Desktop/jordankelly pchem website/C2H4/Jmol.js
      ...copying
./JmolApplet.jar
         to
/Users/student/Desktop/jordankelly pchem website/C2H4/JmolApplet.jar
      ...copying
file:/Users/student/Desktop/ethylene_JB/C2H2ethyleneJB-621G.log
         to
      ...compressing large data file to
/Users/student/Desktop/jordankelly pchem website/C2H4/C2H2ethyleneJB-621G.log.gz
/Users/student/Desktop/jordankelly pchem website/C2H4/C2H2ethyleneJB-621G.log.gz
      ...adding 621_Geo_C2H4.spt
  ...jmolApplet1
      ...adding 631_Geo_C2H4.png
      ...copying
file:/Users/student/Desktop/ethylene_JB/C2H2ethyleneJB-631G.log
         to
      ...compressing large data file to
/Users/student/Desktop/jordankelly pchem website/C2H4/C2H2ethyleneJB-631G.log.gz
/Users/student/Desktop/jordankelly pchem website/C2H4/C2H2ethyleneJB-631G.log.gz
      ...adding 631_Geo_C2H4.spt
  ...jmolApplet2
      ...adding DZV_Geo_C2H4.png
      ...copying
file:/Users/student/Desktop/ethylene_JB/C2H2ethyleneJB-DZV.log
         to
      ...compressing large data file to
/Users/student/Desktop/jordankelly pchem website/C2H4/C2H2ethyleneJB-DZV.log.gz
/Users/student/Desktop/jordankelly pchem website/C2H4/C2H2ethyleneJB-DZV.log.gz
      ...adding DZV_Geo_C2H4.spt
  ...jmolApplet3
      ...adding HOMO_C2H4.png
      ...adding HOMO_C2H4.spt
  ...jmolApplet4
      ...adding LUMO_C2H4.png
      ...adding LUMO_C2H4.spt
  ...jmolApplet5
      ...adding Molecular_electrostatic_potential_C2H4.png
      ...adding Molecular_electrostatic_potential_C2H4.spt
  ...jmolApplet6
      ...adding Partial_atomic_charges_C2H4.png
      ...adding Partial_atomic_charges_C2H4.spt
  ...jmolApplet7
      ...adding Vib_915_cm_-1_C2H4.png
      ...copying
file:/Users/student/Desktop/ethylene_JB/C2H2ethyleneJB-DZV-vib.log
         to
      ...compressing large data file to
/Users/student/Desktop/jordankelly pchem website/C2H4/C2H2ethyleneJB-DZV-vib.log.gz
/Users/student/Desktop/jordankelly pchem website/C2H4/C2H2ethyleneJB-DZV-vib.log.gz
      ...adding Vib_915_cm_-1_C2H4.spt
  ...jmolApplet8
      ...adding Vib_1493_cm_-1_C2H4.png
      ...adding Vib_1493_cm_-1_C2H4.spt
  ...jmolApplet9
      ...adding Vib_1809_cm_-1_C2H4.png
      ...adding Vib_1809_cm_-1_C2H4.spt