Nitrogen Dioxide Geometries
We used a software to make several calculations for Nitrogen
Dioxide. After creating the atom in avogadro, we used wxMacMolPlt to
create different calculations of our molecule. Our first calculation was
PM3, so this should be the worst calculated molecule of them all. The
second was calculated with 6-21G, then 6-31G, then finally the DZV.
Below shows the bond angles and lengths for each calculation, and how
close they were to the actual bond length of 1.204A and the actual bond
angle of 134.3
degrees.
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Jmol0 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
6-21G |
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The calculation with 6-21G shows that this calculation was closer to the
actual bond angle and length than the first calculation with PM3. This
calculation has the closest bond angle, but is not closest to the actual
bond length.
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Jmol1 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
6-31G
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6-31G was our third calculation. It's calculation was not closer to the
actual than the 6-21G calculation, but it is not very different.
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Jmol2 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
DZV
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DZV was our last calculation for this molecule. It has the closest
calculation for the bond length, and close enough to the bond angle to
make this our best calculation.
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Jmol3 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
PM3
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PM3 was our first calculation for Nitrogen Dioxide. It is also furthest
from the actual bond length and bond angle than the other calculations.
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Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries
adding JmolPopIn.js
...jmolApplet0
...adding NO2_6-21G.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/NO2/no2_621g.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries/no2_621g.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries/no2_621g.log.gz
...adding NO2_6-21G.spt
...jmolApplet1
...adding NO2_6-31G.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/NO2/no2_631g.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries/no2_631g.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries/no2_631g.log.gz
...adding NO2_6-31G.spt
...jmolApplet2
...adding NO2_DZV.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/NO2/no2_dzv.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries/no2_dzv.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries/no2_dzv.log.gz
...adding NO2_DZV.spt
...jmolApplet3
...adding NO2_PM3.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/NO2/no2_pm3.log
to
/Users/student/Desktop/Kosy and Laura/Website KP LH/NO2 Geometries/no2_pm3.log
...adding NO2_PM3.spt