Molecular Orbital Calculations of Hydrogen Chloride
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AM1 geometry optimization
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AM1 geometry optimization gave a bond length value of 1.28 angstroms.
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PM3 geometry optimization
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PM3 geometry optimization gave a bond length value of 1.27 angstroms.
This proved to be the best level of theory for geometry optimization
because the value came closest to the literature value of 1.27
angstroms.³
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DZV geometry optimization
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DZV geometry optimization gave a bond length value of 1.26 angstroms.
DZV is the highest level of theory used for geometry optimization.
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6-21G geometry optimization
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6-21G geometry optimization gave a bond length value of 1.27 angstroms. This also proved to be the
best level of theory for geometry optimization because the value came
closest to the literature value of 1.27 angstroms³. 6-21G is the lowest
level of ab initio theory used for geometry optimization.
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6-31G geometry optimization
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6-31G geometry optimization gave a bond length value of 1.26 angstroms.
6-31G is the second highest level of ab initio theory for geometry optimization.
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Highest occupied molecular orbital of HCl
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This is the highest occupied molecular orbital (HOMO) at orbital 9.
Orbital 9 was chosen for the HOMO because HCl has a total number of 18
electrons, and the number of total electrons was divided by two.
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Lowest unoccupied molecular orbital of HCl
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This is the lowest unoccupied molecular orbital (LUMO) at orbital 10.
Orbital 10 was chosen as the LUMO because the HOMO is in orbital 9.
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The electrostatic potential of HCl
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This is the electrostatic potential of HCl. The red area represents the
lowest electrostatic potential and the blue area represents the highest
electrostatic potential. Intermediate colors represent intermediate
potentials.
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Partial atomic charges on each atom of HCl
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The partial atomic charge on each atom is shown in the diagram on the
right. The values of the partial charges on each atom were created by
the asymmetric distribution of electrons in the chemical bond.
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Sigma bonding present in the H-Cl bond
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The diagram on the left shows the sigma bonding orbital present in the H-Cl bond.
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Sigma-pi bonding present in the H-Cl bond
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The diagram on the right shows the sigma-pi bonding orbital present in the H-Cl bond.
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Pi non-bonding orbital present in the H-Cl bond
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The diagram on the left shows the pi non-bonding orbital present in the H-Cl bond.
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Vibrational stretch of HCl
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The vibrational stretch of the HCl molecule can be visualized. The
calculated vibrational frequency associated with this motion is 3170.14
cm¯¹. The literature vibrational frequency 2990.10 cm¯¹.³
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Figure 1 shows the different
potential energies of bond lengths at different levels of theory. The
higher the level of theory, the lower energy for the lowest potential
energy. The lowest potential energy comes from a bond length value of 0
angstroms.
Figure 1: Graph of potential energy vs bond length at different levels of theory. The graph was created in IGOR Pro.
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Figure 2: molecular orbital diagram for hydrogen
chloride
Table 1: Calculated dipole moments
at different levels of theory and the percent error
(compared
literature value of 1.08³)
The dipole moment for different levels of theory was calculated and
compared to the literature value of 1.08.³ The closest calculated value
to the literature value came from the DZV level of theory and had a
value of 1.153389, only 6.80% error from the true value. DZV has the
largest level of theory and biggest basis set compared to the other
level of theories investigated.
Based on template by A. Herráez as modified by J. Gutow
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