Molecular Orbital calculations of Hydrogen Chloride, Sulfur Dioxide, and m-dichlorobenzene
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AM1 bond length and bond angle for SO2
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AM1 geometry optimization gave a bond length value of 1.43 angstroms
between each of the S=O bonds. A bond angle of 107.9 degrees was
present.
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PM3 bond length and bond angle for SO2
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PM3 geometry optimization gave a bond length value of 1.44 angstroms
between each of the S=O bonds. A bond angle of 106.1 degrees was
present.
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6-21G bond length and bond angle for SO2
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6-21G geometry optimization gave a bond length value of 1.53 angstroms
between each of the S=O bonds. A bond angle of 113.9 degrees was
present.
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6-31G bond length and bond angle for SO2
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6-31G geometry optimization gave a bond length value of 1.55 angstroms
between each of the S=O bonds. A bond angle of 113.2 degrees was
present.
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DZV bond length and bond angle for SO2
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DZV geometry optimization gave a bond length value of 1.53 angstroms
between each of the S=O bonds. A bond angle of 112.8 degrees was
present.
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The electrostatic potential of SO2
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This is the electrostatic potential of SO2. The red areas represent the
lowest electrostatic potentials and the blue areas represent the highest
electrostatic potentials. Intermediate colors represent intermediate
potentials.
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Partial atomic charges on each atom of SO2
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The partial atomic charge on each atom is shown in the diagram on the
left. The values of the partial charges on each atom were created by the
symmetrical distribution of electrons in the chemical bonds.
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Highest occupied molecular orbital of SO2
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This is the highest occupied molecular orbital (HOMO) at orbital 16.
Orbital 16 was chosen for the HOMO because SO2 has a total number of 32
electrons, and the number of total electrons was divided by two.
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Lowest unoccupied molecular orbital of SO2
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This is the lowest unoccupied molecular orbital (LUMO) at orbital 17.
Orbital 17 was chosen as the LUMO because the HOMO is in orbital 16.
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Vibrational bend of SO2
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The vibrational bend of the SO2 molecule can be visualized in the diagram on the right.
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Vibrational stretch of SO2
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The vibrational stretch of the SO2 molecule can be visualized in the diagram on the left.
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Vibrational symmetrical stretch of SO2
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The vibrational symmetrical stretch of the SO2 molecule can be visualized in the diagram on the right.
A reference IR Spectrum can be found on NIST.
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The experimental dipole moment (Db) for SO2 is 2.899024 using 6-21G geometry optimization.
The literature value is 1.62.³ There was an error of 78.9% in the
experimental dipole moment value compared to literature.
Based on template by A. Herráez as modified by J. Gutow
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