Geometry of Formaldehyde
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 Formaldehyde. 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 of
the basis sets showed a bond length for C-O to be 0.129 nm. The generic
length of this bond is 0.121 nm. The basis sets showed the bond length
for C-H to be 0.109 nm. The generic length of this bond is 0.109nm. The
percent error in the calculation are: 6.6% for C-O, 0.0% for C-H.
The values for the RHF calculations and UHF calculations were -113.83 and -113.77, respectively. Since the RHF values resulted in a lower energy, the RHF SCF Type gave better results than the UHF SCF Type. This means that the oxygen in formaldehyde had a pair of electrons and had not formed a radical.
To view the
Potential Energy,
Molecular Orbital, and
Vibrational Frequency of Formaldehyde click the link.
The geometry of Formaldehyde is shown using the basis set 6-21G to calculate the most probable geometry optimization.
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Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/IEAR/Formaldehyde_Geometry
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