Ethylbenzene
The buttons will change the display to the right.
Below is a table of selected bond lengths and angles.
|
3-21G
|
6-31G
|
DZV
|
Literature
|
C-C(ring)
|
1.3922
|
1.3954
|
1.4033
|
1.399**
|
Tertiary carbon, angle exterior to ring
|
118.55
|
118.81
|
118.87
|
|
Tertiary carbon, angle interior to ring
|
122.90
|
122.38
|
122.26
|
|
Table 7 - Selected bond lengths and angles.
Again we see the smaller 6-31G basis set producing values closer to
those measured.
Press the button below to display ethylbenzene's generated HOMO.
Displayed is the pi bonds about the conjugated ring.
The button below will display the vibrational motion associated with
820.05 cm^-1, and can be attributed to rotation of the conjugated ring
carbons.
The motion associated with 901.9cm^-1 can be displayed by pressing the
button below. The motion is the rotation of hydrogen atoms about
the conjugated ring.
Press the button below to show the motion associated with 3288.34 cm^-1
and it can be attributed to C-H stretching.
Below is the button for 3416.72 cm^-1. vibrations
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/Shared/Wes and Natasha transferred/Website
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/Users/Shared/Wes and Natasha transferred/Website/eB_AM1_AM1_AM1_DZV_maxx.log.gz
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/Users/Shared/Wes and Natasha transferred/Website/eB_AM1_AM1_AM1_DZV_maxx_Hessian.log.gz
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