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Molecular Orbital calculations of Sulfur Dioxide

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	CLICK IMAGE TO ACTIVATE 3D AM1 bond length and bond angle for SO2

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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	CLICK IMAGE TO ACTIVATE 3D PM3 bond length and bond angle for SO2

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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	CLICK IMAGE TO ACTIVATE 3D 6-21G bond length and bond angle for SO2

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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	CLICK IMAGE TO ACTIVATE 3D 6-31G bond length and bond angle for SO2

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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	CLICK IMAGE TO ACTIVATE 3D DZV bond length and bond angle for SO2

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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	CLICK IMAGE TO ACTIVATE 3D The electrostatic potential of SO2

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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	CLICK IMAGE TO ACTIVATE 3D Partial atomic charges on each atom of SO2

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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	CLICK IMAGE TO ACTIVATE 3D Highest occupied molecular orbital of SO2

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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	CLICK IMAGE TO ACTIVATE 3D Lowest unoccupied molecular orbital of SO2

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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	CLICK IMAGE TO ACTIVATE 3D Vibrational bend of SO2

The vibrational modes for SO2 were extracted from a file built with the DZV basis set due to the DZV producing the best optimized geometry for the molecule.

The vibrational bend of SO2 that occurs at 464.22 cm¯¹ can be visualized in the diagram on the right.

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	CLICK IMAGE TO ACTIVATE 3D Vibrational stretch of SO2

The symmetrical vibrational stretch of SO2 that occurs at 1504.29 cm¯¹ can be visualized in the diagram on the left.

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	CLICK IMAGE TO ACTIVATE 3D Vibrational symmetrical stretch of SO2

The asymmetrical vibrational stretch of the SO2 molecule that occurs at 1684.94 cm¯¹ can be visualized in the diagram on the right.

A reference IR Spectrum can be found on NIST. The reference spectrum contains three peaks that can be correlated to the above three vibrational modes, these peaks and a comparison are summarized below in Table 1. The two calculated peaks at 1504.29 cm¯¹ and 1684.94 cm¯¹ are both approximately 300 cm¯¹ above the reference peaks found on the NIST spectrum. This suggests that there are other factors affecting the vibrations that are unaccounted for in the DZV calculations.

Table 1: Summary of calculated peaks and comparison to peaks from NIST

reference spectrum.

Reference Peaks	Calculated Peaks
495 cm¯¹	464.22 cm¯¹
1200 cm¯¹	1504.29 cm¯¹
1375 cm¯¹	1684.94 cm¯¹

The dipole moment for SO2 was calculated once with each basis set without the inclusion of any diffuse functions. The dipole moment closest to the literature value of 1.62 D7 was 2.899024 D which was produced by the calculations run in the 6-21G basis set. There was an error of 78.9% in the best experimental dipole moment value compared to literature, which suggests that the validity of the calculation is poor. The calculated dipole moments from each basis set are summarized below in Table 2.

Table 2: Summary of the dipole moments calculated with each of the
5 basis sets. 6-21G produced the closest to the literature value.

AM1	4.291332 D
PM3	3.631559 D
6-21G	2.899024 D
6-31G	3.276975 D
DZV	3.437553 D

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

Page skeleton and JavaScript generated by export to web function using Jmol 14.2.15_2015.07.09 2015-07-09 22:22 on Mar 1, 2016.

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