Quantum Calculations on Thioformaldehyde
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Partial Atomic Charge calculated from the double zeta valence(DZV)
basis set through GAMESSQ.
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The figure to the right displays the partial atomic charge on each atom
of the thioformaldehyde molecule.
Note that the central Carbon
atom has the most negative charge because it is much more
electronegative than the hydrogen atoms it is attached to.
Secondly, the Sulfur atom, even more electronegative, is also helping
those electrons from the hydrogens to pull even closer to the carbon.
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(6-21G) Geometry
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Through wxMacMolPlt and GamessQ, using the 6-21G basis set this is the optimized geometry, bond length
and angles are shown. This basis set yields the same results of bond length and
bond angles as the 6-31G basis set and varies in bond angles when compared to the DVZ basis set.
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(6-31G) Geometry
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Through wxMacMolPlt and GamessQ, using the 6-31G basis set this is the optimized geometry, bond length and angles are shown.
This basis set yields the same results of bond length and
bond angles as the 6-21G basis set and varies in bond angles when compared to the DVZ basis set.
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(DZV) Geometry
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Through wxMacMolPlt and GamessQ, using the DZV basis set this is the optimized
geometry, bond length and angles are shown. This basis set gives different bond angles
than the other two basis sets, and comparing the angles to experimental values it is
apparent that the basis sets of 6-21G and 6-31G have more accurate values. The experimental bond
angle of the HCH angle has a value of 116.9.
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(DZV) HOMO
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The figure to the rights shows the (DZV) HOMO orbitals. The pi orbitals on the sulfur are are very small
when compared to the other orbitals and can be found upon zooming into the orange
shell.
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(DZV) LUMO
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The figure to the left shows the (DZV) LUMO orbitals.
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(DZV) MEP here.
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The Molecular Electrostatic Potential (MEP) at the (DZV) basis set can
be seen to the right. Looking at this map, it is apparent that the
majority of the electrons lie within the red region
between the carbon sulfur double bond, while very few electrons can be seen by the outer hydrogens.
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Insert a caption for (DZV) Dipole Moments here.
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The figure to the left shows the dipole moments from the (DZV) Molecular Electrostatic Potential graph.
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Vibrational frequencies
The vibrational frequencies for the IR spectrum were found at
cccbdb.nist.gov/exp2.asp?casno=865361
Based on the level of theory, the dipole moment becomes closer to the
experimental value. The calculation done for the largest basis set
has roughly a 44% error.
| Molecule |
Level of Theory |
Dipole Moments (Debye) |
Experimental Value (Debye) |
| CH2S |
6-21G |
2.447594 |
1.647+/-0.0014 |
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6-31G |
2.572241 |
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DZV |
2.371599 |
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