Once the molecule file is fully loaded, the image at right will become live. At that time the "activate 3-D" icon
![]()
will disappear.
p-xylene
Bond Length:
The literature
[6] bond lengths for the C-C bond and the C-H bond are 0.153nm and 0.1084nm respectively.
Partial Charges:
Electrostatic Potential:
The electrostatic potential shows the charge distribution, or where
the electrons are most likely to be, throughout the whole molecule.
Areas that are red are low potential and have more electrons resent. The
blue areas have the highest potential and lowest number of electrons.
Vibrations:
The following calculated vibrations are what would be seen in and IR spectrum.
Dipole Moments:
The literature
[1] value for the dipole moment of p-xylene is 0D. The best level of geometry optimization (DZV) was the closest to the literature value.
Optimization
|
Dipole Moment (D)
|
AM1/PM3
|
0.001021
|
3-21G
|
0.001494
|
6-31G
|
0.001454
|
DZV
|
0.000833
|
UV-Vis Wavelengths:
The literature
[5] value for the predicted wavelength seen in a UV-Vis spectrum is 294nm.
Oscillator Strength
|
Ground to State Transition
|
Wavelength (nm)
|
1.614869
|
3
|
124.39
|
1.04259
|
5
|
123.22
|
You may look at any of these intermediate views again by clicking on the appropriate button.
Based on a template by A. Herráez and J. Gutow
If your browser/OS combination is Java capable, you will get snappier performance if you use Java
Using directory /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
adding support.js
...jmolApplet0
...adding p-xylene_Bond_Length.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...copying
file:/Users/levene25/Desktop/P-Chem_Documents/ELTY Quantum Calc Lab/p-xylene/p-xylene_6-31G_DZV.log
to
...compressing large data file to
/Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene/p-xylene_6-31G_DZV.log.gz
/Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene/p-xylene_6-31G_DZV.log.gz
...adding p-xylene_Bond_Length.spt
...jmolApplet1
...adding p-xylene_HOMO.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_HOMO.spt
...jmolApplet2
...adding p-xylene_LUMO.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_LUMO.spt
...jmolApplet3
...adding p-xylene_Partial_Charges.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Partial_Charges.spt
...jmolApplet4
...adding p-xylene_Electrostatic_Potential.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Electrostatic_Potential.spt
...jmolApplet5
...adding p-xylene_Vibration_3403_43.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...copying
file:/Users/levene25/Desktop/P-Chem_Documents/ELTY Quantum Calc Lab/Vibrational/p_xylene_vib/p-xylene_DZV_vibrational_7.log
to
...compressing large data file to
/Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene/p-xylene_DZV_vibrational_7.log.gz
/Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene/p-xylene_DZV_vibrational_7.log.gz
...adding p-xylene_Vibration_3403_43.spt
...jmolApplet6
...adding p-xylene_Vibration_1140.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_1140.spt
...jmolApplet7
...adding p-xylene_Vibration_1200.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_1200.spt
...jmolApplet8
...adding p-xylene_Vibration_1232.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_1232.spt
...jmolApplet9
...adding p-xylene_Vibration_1654.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_1654.spt
...jmolApplet10
...adding p-xylene_Vibration_1682.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_1682.spt
...jmolApplet11
...adding p-xylene_Vibration_3202.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_3202.spt
...jmolApplet12
...adding p-xylene_Vibration_3271.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_3271.spt
...jmolApplet13
...adding p-xylene_Vibration_3295.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_3295.spt
...jmolApplet14
...adding p-xylene_Vibration_3371.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_3371.spt
...jmolApplet15
...adding p-xylene_Vibration_3379.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_3379.spt
...jmolApplet16
...adding p-xylene_Vibration_3393.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_3393.spt
...jmolApplet17
...adding p-xylene_Vibration_3402.png
copying and unzipping jsmol.zip directory into /Users/levene25/Desktop/P-Chem_Documents/ELTY Jmol stuff/Jmolp-xylene/p-xylene
...adding p-xylene_Vibration_3402.spt
