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This page shows the vibrations, geometries, and different physical properties of sulfur dioxide.
Click Here to go back to
Introduction Page.
Calculated Vibrations compared to the IR Spectrum
The following vibration tabs are the calculated DZV values and
pictures for sulfur dioxide. They each correlate with the peaks in the
IR Spectrum that you can find the link below.
IR Spectrum Link
The calculated energy for Vibration 1 was 1165.13cm^-1. This Vibration
correlates with the very large peak to the left on the graph.
The calculated energy for Vibration 2 was 1060.25cm^-1. This Vibration
correlates with the small peaks that are next to the large peak of
vibration 1.
The calculated energy for Vibration 3 was 480.0cm^-1. This Vibration
correlates with the small peaks that are on the right of the graph.
Orbitals
This is the highest occupied molecular orbital, which means that this
state is the highest energy of all possible orbitals and has two
electrons in each orbit. This orbit is the 16th orbital.
This is the lowest unoccupied molecular orbital, which means that this
state is the next lowest orbital structure an electron could transition
to from the HOMO level. This is the 17th molecular orbit.
Partial Atomic Charges
The oxygens have a negative partial charge because they are more
electronegative than the sulfur atom and have a higher electron density.
Follow this link to see the
electrostatic potential.
Geometry Optimizations
The actual sulfur dioxide lengths from
NIST is 0.1432nm with a bond angle of 119.5degrees.
This is the geometry using the DZV basis set. This was our final calculation after the 6-31G basis set.
This is the geometry using the AM1 basis set. This was our first calculation of our molecule of sulfur dioxide.
This is the geometry using the 6-21G basis set. This was our second
calculation of our molecule after the AM1 basis set. This is the closest
bond length that was almost exactly the actual bond length from NIST.
This is the geometry using the 6-31G basis set. This was our third
calculation after the 6-21G basis set. This is the closest bond angle of
our basis sets to the actual angle from NIST.
Calculated Dipole Moments For SO2
AM1
|
4.291204 Debye
|
6-21G
|
2.899028 Debye
|
6-31G
|
3.276980 Debye
|
DZV
|
3.437539 Debye
|
Dipole
|
1.868489 Debye
|
The actual dipole moment that is found from
NIST
is 1.63 Debye. The improved dipole calculation was much closer to the
actual dipole moment found from NIST, so we found that adding diffuse
functions does improve the dipole moment calculation.
Characteristically, the simplest
ab initio calculations were closer to the actual dipole moment than the higher theory of DZV.
Based on template by A. Herráez as modified by J. Gutow
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