Once the molecule file is fully
loaded, the image at right will become live. At that time the
"activate 3-D" icon
will disappear.
Jmol understands a number of output file formats that include
information about molecular vibrations including Spartan output
and GAMESS .log files. The display at right is from the
file
CO2-DZV-hess.log.
To follow along you can use the applet at right or download
the file and open it in a copy of the Jmol application.
The button below will return you to the initial view of the file
when it is loaded.
This file was generated by performing a full Hessian calculation
in the GAMESS software package on a model of the optimal
geometry of CO
2 computed using the DZV (double zeta
valence) basis set.
When Jmol loads a file it stores the information about each
vibrational mode in a separate "frame" Within the
application you can see which frame and the frequency of the
vibrational mode in the information box at the lower left of the
image (see below).
The web viewer does not show this information. You will
need to provide it for your reader. In the image above
vectors are displayed. Getting them to look right can be
tricky, so their display is not discussed in this
tutorial. For more information see the
Jmol scripting
documentation. Limited control of vector display is
available in the right-click pop-up menu in the "vibration"
submenu.
TO ANIMATE VIBRATIONS turn them on using either the "tools" menu
in the application or the right-click menu in either the
application or the applet at right.
A WARNING: some pieces of software generate information that
Jmol interprets as vibrations for translational and rotational
degrees of freedom. For example GAMESS generates results
for all of these. Thus the first 5 (linear molecules) or
first 6 (non-linear molecules) frames are not vibrations.
For example with CO
2 the first 5 are not
vibrations. If you click the button below it will move to
frame 3 and turn vibrations on. Note that this is A
TRANSLATIONAL DOF not a vibration.
The first valid vibrational mode in CO
2 is in frame
6. Navigate there by using the right click menu and
selecting model 1.6. Notice that the vibrational energy in
cm
-1 is shown in the menu. If you have vibrations on your
display should look like the one you get by clicking on the
button below.
This displays an animation of one of the two degenerate bending
vibrations at 717 cm
-1.
Selecting model 1.7 with vibrations on will generate the view
you get by clicking on the button below.
This displays an animation of one of the two degenerate bending
vibrations at 717 cm
-1.
Selecting model 1.8 with vibrations on will generate the view
you get by clicking on the button below.
This displays an animation of the symmetric stretching mode at
about 1400 cm
-1.
Selecting model 1.9 with vibrations on will generate the view
you get by clicking on the button below.
This displays an animation of the assymmetric stretching mode at
about 2380 cm
-1.
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/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Viewing and Animating Vibrations
adding JmolPopIn.js
...jmolApplet0
...adding CO2_vibrational_calculation.png
copying and unzipping jsmol.zip directory into /Users/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Viewing and Animating Vibrations
...copying
file:/Users/gutow/Classes/All_P-Chem_stuff/Molecular Modelling/CO2/CO2-DZV-hess.log
to
/Users/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Viewing and Animating Vibrations/CO2-DZV-hess.log
...adding CO2_vibrational_calculation.spt
...jmolApplet1
...adding Frame_3__a_translation_.png
copying and unzipping jsmol.zip directory into /Users/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Viewing and Animating Vibrations
...adding Frame_3__a_translation_.spt
...jmolApplet2
...adding Frame_6__the_first_real_vibration_.png
copying and unzipping jsmol.zip directory into /Users/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Viewing and Animating Vibrations
...adding Frame_6__the_first_real_vibration_.spt
...jmolApplet3
...adding Frame_7__2nd_vibration_.png
copying and unzipping jsmol.zip directory into /Users/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Viewing and Animating Vibrations
...adding Frame_7__2nd_vibration_.spt
...jmolApplet4
...adding Frame_8__3rd_vibration_.png
copying and unzipping jsmol.zip directory into /Users/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Viewing and Animating Vibrations
...adding Frame_8__3rd_vibration_.spt
...jmolApplet5
...adding Frame_9__4th_vibration_.png
copying and unzipping jsmol.zip directory into /Users/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Viewing and Animating Vibrations
...adding Frame_9__4th_vibration_.spt