Ethylene

Ethylene is the smallest ployatomic molecule that was used in this experiment. In addition to the computations performed on the other molecules the IR vibrational spectrum was reported and each peak was labeled with a live display of each primary motion associated with it.

	Jmol0 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Optimized geometry and partial atomic charges for ethylene calculated using the DZV ab initio results

The best optimized geometry came from the DZV (Double Zeta Valence) level of ab initio calculations. DZV calculations contained the largest basis set of the computational sets used in this lab and gave the lowest energy geometry of all used levels of calculation. The partial atomic charges were calculated by wxMacMolPlt software and reported in the live display over each atom.

	Jmol1 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Optimized geometry for ethylene calculated using the 6-21G ab initio results

The optimized geometry calculated by the 6-21G computational package live image is shown here.

	Jmol2 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Optimized geometry for ethylene calculated using the 6-31G ab initio results

The optimized geometry calculated by the 6-31G computational package live image is shown here.

	Jmol3 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Ethylene Electrostatic potential for DZV ab initio calculation

This live display shows the electrostatic potential mapped on the molecular surface calculated from the best optimized geometry of the molecule.

	Jmol4 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Ethylene HOMO for DZV ab initio calculation

The highest occupied molecular orbital (HOMO) is shown in the live display. The HOMO is the highest energy level that is occupied by electrons in the molecule.

	Jmol5 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Ethylene LUMO for DZV ab initio calculation

The lowest unoccupied molecular orbital (LUMO) is shown in the live display. This is the lowest energy orbital that does not contain electrons.

The ethylene IR spectrum is shown below with each vibration labeled A-E. The circled peak is likely a combination band due to vibrations A and B being observed. Some similar vibrations were observed at the same wavenumber due to the same atoms vibrating at the same time, the best representation of the vibration was chosen as the peak.

Ethylene IR spectrum

	Jmol6 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration A

The live display of vibration A is shown here with wavenumber 916.15 cm-1.

	Jmol7 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration B

The live display of vibration B is shown here with wavenumber 1110.72 cm-1.

	Jmol11 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration C

The live display of vibration C is shown here with wavenumber 1494.52 cm-1.

	Jmol13 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration D

The live display of vibration D is shown here with wavenumber 1811.69 cm-1.

	Jmol16 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration E

The live display of vibration E is shown here with wavenumber 3429.7 cm-1.

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

Page skeleton and JavaScript generated by export to web function using Jmol 14.2.15_2015.07.09 2015-07-09 22:22 on Mar 1, 2016.

Using directory /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding Eth_OG_and_AC.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...copying
file:/Users/student/Documents/AL:JF Quant Calc/Ethylene/Eth_DZV.log
         to
      ...compressing large data file to
/Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene/Eth_DZV.log.gz
/Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene/Eth_DZV.log.gz
      ...adding Eth_OG_and_AC.spt
  ...jmolApplet1
      ...adding Eth_OG_621.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...copying
file:/Users/student/Documents/AL:JF Quant Calc/Ethylene/Eth_621.log
         to
/Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene/Eth_621.log
      ...adding Eth_OG_621.spt
  ...jmolApplet2
      ...adding Eth_OG_631.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...copying
file:/Users/student/Documents/AL:JF Quant Calc/Ethylene/Eth_631.log
         to
/Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene/Eth_631.log
      ...adding Eth_OG_631.spt
  ...jmolApplet3
      ...adding Eth_EP.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_EP.spt
  ...jmolApplet4
      ...adding Eth_HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_HOMO.spt
  ...jmolApplet5
      ...adding Eth_LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_LUMO.spt
  ...jmolApplet6
      ...adding Eth_vib_a.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...copying
file:/Users/student/Documents/AL:JF Quant Calc/Ethylene/Eth Vib/Eth_DZV_Vib.log
         to
      ...compressing large data file to
/Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene/Eth_DZV_Vib.log.gz
/Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene/Eth_DZV_Vib.log.gz
      ...adding Eth_vib_a.spt
  ...jmolApplet7
      ...adding Eth_vib_b.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_b.spt
  ...jmolApplet8
      ...adding Eth_vib_c.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_c.spt
  ...jmolApplet9
      ...adding Eth_vib_d.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_d.spt
  ...jmolApplet10
      ...adding Eth_vib_e.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_e.spt
  ...jmolApplet11
      ...adding Eth_vib_f.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_f.spt
  ...jmolApplet12
      ...adding Eth_vib_g.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_g.spt
  ...jmolApplet13
      ...adding Eth_vib_h.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_h.spt
  ...jmolApplet14
      ...adding Eth_vib_i.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_i.spt
  ...jmolApplet15
      ...adding Eth_vib_j.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_j.spt
  ...jmolApplet16
      ...adding Eth_vib_k.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_k.spt
  ...jmolApplet17
      ...adding Eth_vib_l.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Ethylene
      ...adding Eth_vib_l.spt