A web page containing Jmol applets

Carbon Monoxide

Below is the data and results from the procedure described previously.

	Jmol0 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Above is the optimized geometry.

From the higher levels of theory, this is the optimized geometry of carbon monoxide. As previously predicted, the geometry is linear. The vibrational frequency is 2265.28 wavenumbers.

	Jmol1 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Above is the HOMO of CO.

With the oxygen atom having eight electrons and the carbon holding six, the total amount of molecular orbitals holding electrons is seven. To the left is the seventh orbital (HOMO) and its configuration. The color change depicts the change in sign of the orbitals.

	Jmol2 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Above is the LUMO for CO.

With carbon monoxide holding seven orbitals with electrons, the eighth orbital is considered the LUMO due to no electrons occupying the orbital. To the right is the configuration of the LUMO.

	Jmol3 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Pictured is the electrostatic potential of the atoms.

The figure to the left shows the electrostatic potential of each of the atoms in the molecule.The red shading symbolizes that there is a high electron density while the blue shows a low density. With oxygen being more electronegative, this result was predicted with more electrons being drawn to the oxygen side of the molecule.

	Jmol4 will appear here.
	CLICK IMAGE TO ACTIVATE 3D The partial atomic charges are shown above.

Partial atomic charges are similar to the electrostatic potential with showing that the more electronegative atom in the molecule will draw more electrons to it making it have a more partial negative charge. In this case, oxygen is more negative while carbon is partially positive.


	This is the valence energy level diagram along with the orbital configuration for each. NB: This was not provided in the directory with the website. Dr. G had to dig around on the computer hard drive.


	The graph above represents the potential energy of bond stretching at different levels of theory. At higher levels of theory the potential is fine-tuned to where the energy would be predicted as represented by the variational theory.

Table of Dipole Moments at Different Basis Sets

Basis Set	Dipole Moment (D)
111	0.191334
313	0.150437
202	0.125074

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

Page skeleton and JavaScript generated by export to web function using Jmol 14.1.8 2014-02-10 21:43: on Mar 3, 2014.

Using directory /Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding Optimized_goemetry.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'
      ...copying
file:/Users/student/Desktop/AG and C/Main Directory (AGCF)/CO/CO_DZV.log
         to
/Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'/CO_DZV.log
      ...adding Optimized_goemetry.spt
  ...jmolApplet1
      ...adding HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'
      ...adding HOMO.spt
  ...jmolApplet2
      ...adding LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'
      ...adding LUMO.spt
  ...jmolApplet3
      ...adding Electrostatic_potential.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'
      ...adding Electrostatic_potential.spt
  ...jmolApplet4
      ...adding Partial_atomic_charges.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/AG and C/Main Directory (AGCF)/CO'
      ...adding Partial_atomic_charges.spt