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Carbon Monoxide

Carbon Monoxide is a diatomic molecule consisting of Carbon and an Oxygen molecule bonded by a triple bond. Models of Carbon Monoxide were made using the best ab initio level of theory calculations, which was DZV (Double Zeta Valence). This is the best level of theory because it is the highest basis set for the the molecule.

DZV model of Carbon Monoxide

Energy Level	Bond Length (nm)
621-G	.113
631-G	.113
DZV	.114

The experimental bond length for Carbon Monoxide is .1128 nm ( http://cccbdb.nist.gov/ ).

Carbon Monoxide is a linear molecule.

DZV Electrostatic potential for Carbon Monoxide

Model of the Electrostatic potential of Carbon Monoxide. The larger cloud around the molecule on the right corresponds with a larger electron density. Which is to be expected because chlorine has more valence electrons than carbon.

DZV model of the HOMO orbitals for Carbon Monoxide

The HOMO orbitals are the highest energy molecular orbitals occupied by electrons. From the model, it is seen that the HOMO orbitals in Carbon Monoxide are bonding. It is expected that the orbitals would be bonding because the bond connecting carbon and chlorine is a triple bond. In a triple bond the two p- orbitals connect with one another, which is shown by the model.

DZV model of the LUMO orbitals for Carbon Monoxide

The LUMO orbitals are the lowest energy molecular orbitals occupied by electrons. From the model, it is observed that the LUMO orbitals are non-bonding, and this help shows how the molecule will react.

Dipole Moments for Each Level of Theory for Carbon Monoxide ( Experimental value for Carbon Monoxide is 0.112 Debye) (http://cccbdb.nist.gov)

Energy Level	Dipole Moment (Debye)
621-G	.399197
631-G	.267398
DZV	.191372

The above table show that the DZV model of carbon monoxide is truly the best level of theory for determining the dipole moment since it's results were closest to the experimental value. As the level of theory for carbon monoxide was increased, the dipole moment became more and more accurate.

Vibrational Frequency

The calculated vibrational frequency for the DZV level carbon monoxide was 2264.93 cm wavenumbers. The experimental value for the DZV energy level carbon monoxide is 2170 wavenumbers. (http://cccbdb.nist.gov)

Potential Energy vs. Bondlength

As the graph above shows, as the levels of theory are increased, the potential energy of each level is decreased.

Energy Level Diagram

Level 1: s-orbital non-bonding
Level 2: s-orbital non-bonding
Level 3: s-orbital bonding
Level 4: s-orbital and p-orbital Bonding
Level 5: 2 p-orbitals Form a Pi bond
Level 6: 2 p-orbitals (different axis) Form a Pi bond

References:

1. (http://cccbdb.nist.gov)

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.

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