From owner-chemistry@ccl.net Sun Sep 3 10:48:00 2006 From: "errol lewars elewars^-^trentu.ca" To: CCL Subject: CCL:G: vibrational frequency output of GO3W Message-Id: <-32471-060903102140-6305-6XIs3LqWxGf1ZimdIfkx+w],[server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sun, 03 Sep 2006 10:23:50 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars!=!trentu.ca] 2006 Sept 3 Hello, If what you mean is that you want to see what kind of atomic motion each vibrational frequency corresponds to (stretch, bend, torsional, or some combination of these), then you should use a program that can animate the vibrations, such as GaussView; there are also free programs that can do this. You may be able to puzzle out the motions from the "direction vectors" (Cartesian components of the atomic motions) that Gaussian prints out, but this is much less satisfactory. E. Lewars ==== neeraj misra misraneeraj/./gmail.com wrote: >Sent to CCL by: "neeraj misra" [misraneeraj#,#gmail.com] >Dear ccl'ers, I would be grateful if someone of you could advise me how to pick up the assignments (potential energy distributions) in the vibrational analysis output of a gaussian 03 W run.I have done the vibrational analysis but how to know that which mode (i.e stretch, angle bend, wag, torsion) is having significant contribution at a particular frequency.Anyone who can explain with a gaussian vibrational freq example would be a big help.I realise its a trivial question but it does matter to someone like me who has just started in this. > thanks in advance > neeeraj> > > > >