Chlorobromide Geometries
We used a software to make several calculations for Chlorobromide.
After creating the atom in avogadro, we used wxMacMolPlt to
create different calculations of our molecule. Our first calculation was
AM1 , so this should be the worst calculated molecule of them all. The
second was calculated with 3-21G, 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.
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Jmol0 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
6-31G
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6-31G was the third calculation. This calculation was also the best
result since the bond length was closest to the actual bond length.
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Jmol1 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
3-21G
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3-21G was the second calculation. It was slightly better than the AM1, but not better than the later calculations.
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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 final calculation. It was not our best calculation, but it was still close to the others.
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Jmol3 will appear here.
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CLICK IMAGE TO ACTIVATE 3D
AM1
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AM1 was the first calculation, which also proved to be the worst calculation, which was expected.
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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/ClBr Geometries
adding JmolPopIn.js
...jmolApplet0
...adding 6-31G_ClBr.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/ClBr/ClBr_631G.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries/ClBr_631G.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries/ClBr_631G.log.gz
...adding 6-31G_ClBr.spt
...jmolApplet1
...adding 3-21G_ClBr.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/ClBr/ClBr_321G.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries/ClBr_321G.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries/ClBr_321G.log.gz
...adding 3-21G_ClBr.spt
...jmolApplet2
...adding DZV_ClBr.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/ClBr/ClBr_DZV.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries/ClBr_DZV.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries/ClBr_DZV.log.gz
...adding DZV_ClBr.spt
...jmolApplet3
...adding AM1_ClBr.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/ClBr/ClBr_AM1.log
to
/Users/student/Desktop/Kosy and Laura/Website KP LH/ClBr Geometries/ClBr_AM1.log
...adding AM1_ClBr.spt