Molecular geometries of molecules can be determined using software
Gamess, and multiple basis sets were used to determine the best geometry
optimization of the molecule Carbon Monosulfide. Ab Initio was the
preferred level of theory because it calculated all integrals instead of
simple approximations. The basis sets were set up in Ab Initio. The
input files for Ab Initio were AM1/PM3 files created in MacMolPlt and
the generated files were, in increasing order of size, 6-21G, 6-31G, and
DZV basis sets. As the basis set size increased, more options for
electrons were available for calculations. Therefore, it is assumed that
the best geometry optimization is given by the DZV basis set. All basis
sets gave bond lengths of 0.143 nm while the experimental bond length
was 0.154 nm. The percent error is 6.84%.
To view the Potential Energy, Molecular Orbital, and Vibrational Frequency of Carbon Monosulfide click the link.
The geometry of Carbon Monosulfide is shown using the basis set DZV to calculate the most probable geometry optimization.
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The geometry of Carbon Monosulfide is shown using the basis set 6-21G to calculate the most probable geometry optimization.
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The geometry of Carbon Monosulfide is shown using the basis set 6-31G to calculate the most probable geometry optimization.
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