OCS page

OCS

The calculations completed were done using the best ab initio level of theory. The highest level of theory, the DZV basis set, was used.

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	6-21G measurement for OCS

The following three images display the optimized geometries for the OCS molecule using the 6-21G, 6-31G, and DZV basis sets. The bond lengths vary from basis set to basis set thus showing their differences. The bond angles are always 180 degrees since it is a linear triatomic. These models can be compared to the literature values from the NIST website of 0.116nm for the C-O bond, 0.156nm for the C-S bond, and 0.272nm for the S-O bond length.¹

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	6-31G measurement for OCS

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	DZV measurement for OCS

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	OCS HOMO

This image displays the highest occupied molecular orbital (HOMO) for the OCS molecule.

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	OCS LUMO

This image displays the lowest unoccupied molecular orbital (LUMO) for the OCS molecule.

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	Molecular Electrostatic Potential for OCS

This image displays the molecular electrostatic potential mapped on the molecular surface. Red denotes regions of relative negative potential, and blue denotes regions of relative positive charges.

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	Partial atomic charges of OCS

This image displays the partial atomic charges of the OCS molecule.

Dipole moment values were obtained for each of the levels of theory. For 6-21G the dipole moment is 0.720968 Debye, for 6-31G the dipole moment is 0.401675 Debye, and for DVZ the dipole moment is 0.581097 Debye. The experimental literature dipole moment obtained for this molecule is 0.712 Debye.¹ Oddly enough the largest basis set did not yield a value closest to the experimental literature value. The 6-21G basis set was the closest. This is probably because for light atoms increasing the basis set does not help make the dipole moment any better, this only works for hydrogen atoms.

The following images display primary motions at varying vibrational frequencies that pertain to the experimental IR spectrum found in figure 2.²

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	Vibration frequency at 535.08cm^-1

This image displays the primary motion of m-xylene at a vibrational frequency of 535.08cm^-1.

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	Vibrational frequency at 797.46cm^-1

This image displays the primary motion of m-xylene at a vibrational frequency of 797.46cm^-1.

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	Vibrational frequency at 2170.11cm^-1

This image displays the primary motion of m-xylene at a vibrational frequency of 2170.11cm^-1.

Figure 2: Experimental IR spectrum of OCS.³

References
1. National Institute of Standard and Technology. http://cccbdb.nist.gov/. Accessed February 2014.
2. National Institute of Standard and Technology. http://webbook.nist.gov/cgi/cbook.cgi?ID=C463581&Units=SI&Type=IR-SPEC&Index=0#IR-SPEC. Accessed February 2014.

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