Carbon Monoxide
Carbon monoxide is the smallest polar molecule
that was used in this experiment. In addition to the computations
performed on the other molecules a valence energy level diagram was
created, a plot of the potential energy of bond stretching at different
levels of theory was created, the vibrational frequency was calculated,
and a table of known dipole moments was compared to experimental values.
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Jmol0 will appear here.
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Optimized geometry and partial atomic charges for carbon monoxide calculated using the DZV ab initio results |
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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.
The vibrational frequency of CO for DZV was calculated as 2265.43 cm-1.
The value reported by NIST was 2170 cm-1.
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Optimized geometry for carbon monoxide calculated using the 6-21G ab initio results |
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The optimized geometry calculated by the 6-21G
computational package live image is shown here. Although it looks
identical to the geometry calculated using DZV it differs slightly in
energy as shown in the graph of energy vs. bond length below.
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Optimized geometry for carbon monoxide calculated using the 6-31G ab initio results |
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The optimized geometry calculated by the 6-31G computational package
live display is shown here. Although it looks identical to the geometry
calculated using DZV it differs slightly in energy as shown in the graph
of energy vs. bond length below.
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The energy level diagram of carbon monoxide is
shown on the left. The orbitals occupied by carbon and oxygen atoms are
displayed on either side of the carbon monoxide molecular orbital
combination. All of the orbitals of the molecule are bonding.
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Carbon monoxide HOMO for DZV ab initio calculation |
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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.
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Carbon monoxide LUMO for DZV ab initio calculation |
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The lowest unoccupied molecular orbital (LUMO) is
shown in the live display. This is the lowest energy orbital that does
not contain electrons.
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Carbon monoxide Electrostatic potential for DZV ab initio calculation
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This live display shows the electrostatic potential
mapped on the molecular surface calculated from the best optimized
geometry of the molecule.
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The dipole
moments for carbon monoxide at each energy level are described below.
The experimental dipole moment for the molecule is 0.112 Debye. As
shown, the DZV basis set resulted in the dipole moment closest to the
experimental value due to a better approximation.
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DZV
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6-21G
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6-31G
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0.191334
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0.399131
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0.267312
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0.150438
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0.399131
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0.263820
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0.125075
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0.399131
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0.155635
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0.164938
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0.175660
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0.183883
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Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Documents/AL:JF Quant Calc/ALJF/CO
adding JmolPopIn.js
...jmolApplet0
...adding CO_OG_and_AC_DZV.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/CO
...copying
file:/Users/student/Documents/AL:JF Quant Calc/CO/CO_DZV.log
to
/Users/student/Documents/AL:JF Quant Calc/ALJF/CO/CO_DZV.log
...adding CO_OG_and_AC_DZV.spt
...jmolApplet1
...adding CO_OG_621.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/CO
...copying
file:/Users/student/Documents/AL:JF Quant Calc/CO/CO_621.log
to
/Users/student/Documents/AL:JF Quant Calc/ALJF/CO/CO_621.log
...adding CO_OG_621.spt
...jmolApplet2
...adding CO_OG_631.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/CO
...copying
file:/Users/student/Documents/AL:JF Quant Calc/CO/CO_631.log
to
/Users/student/Documents/AL:JF Quant Calc/ALJF/CO/CO_631.log
...adding CO_OG_631.spt
...jmolApplet3
...adding CO_HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/CO
...adding CO_HOMO.spt
...jmolApplet4
...adding CO_LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/CO
...adding CO_LUMO.spt
...jmolApplet5
...adding CO_EP.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/CO
...adding CO_EP.spt