Once the molecule file is fully loaded, the image at right will become live. At that time the "activate 3-D" icon
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We used a software to make several calculations for phenylacetylene.
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.
Second Calculation with 6-21G
Third Calculation with 6-31G
Fourth Calculation with DZV
First Calculation with AM1
You may look at any of these intermediate views again by clicking on the appropriate button.
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
adding JmolPopIn.js
...jmolApplet0
...adding C8H6_6-21G_angles.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/C8H6/c8h6_621g.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries/c8h6_621g.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries/c8h6_621g.log.gz
...adding C8H6_6-21G_angles.spt
...jmolApplet1
...adding C8H6_6-21G_lengths.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
...adding C8H6_6-21G_lengths.spt
...jmolApplet2
...adding C8H6_6-31G_lengths.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/C8H6/c8h6_631g.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries/c8h6_631g.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries/c8h6_631g.log.gz
...adding C8H6_6-31G_lengths.spt
...jmolApplet3
...adding C8H6_6-31G_angles.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
...adding C8H6_6-31G_angles.spt
...jmolApplet4
...adding C8H6_DZV_lengths.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/C8H6/c8h6_dzv.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries/c8h6_dzv.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries/c8h6_dzv.log.gz
...adding C8H6_DZV_lengths.spt
...jmolApplet5
...adding C8H6_DZV_angles.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
...adding C8H6_DZV_angles.spt
...jmolApplet6
...adding C8H6_AM1_lengths.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
...copying
file:/Users/student/Desktop/Kosy and Laura/C8H6/c8h6_am1.log
to
...compressing large data file to
/Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries/c8h6_am1.log.gz
/Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries/c8h6_am1.log.gz
...adding C8H6_AM1_lengths.spt
...jmolApplet7
...adding C8H6_AM1_angles.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/Kosy and Laura/Website KP LH/C8H6 Geometries
...adding C8H6_AM1_angles.spt
