Re: CCL:an explanation for freq. in Gaussian 94

Date sent:      	Thu, 29 Aug 2002 10:56:51 +0200
 From:           	Vlad Cojocaru <Vlad.Cojocaru-: at :-mpi-bpc.mpg.de>
 Subject:        	CCL:an explanation for freq. in Gaussian 94
 To:             	CCL list <chemistry-: at :-ccl.net>
 >Dear CCLers,
 >  I must say that is the first time I am doing vibrational analysis. So
 >I have a question. Below is an output from a Gaussian job. As far as I
 >know for the structure to be a minimum all the freq must be
 >positive...while a single negative value means a transition state.
 >Please correct me if the case.
 >   I also read on Gaussian documentation that they are looking at how
 >close to 0 are the low freq
 >   Now, the thing is that I can not really identify everything in this
 >file. On one hand there is a row of low freq. close to 0 and other with
 >positive but much larger values. As calculation proceeds there are other
 >freq. calculated.
 >   Could somebody guide me a bit on interpreting this output???
 >Thanks a lot in advance!!
 >Vlad
 This output looks fine!  The really low frequencies -1.26 -.4883 etc
 correspond to rotation and displacement modes and should be
 close to zero say < 3.0
 these are and thus are nothing to worry about. All your proper
 frequencies (which are given with intensity information etc), are
 positive as they should be.
 A good source for more information is on the gaussian web site
 in the paper by Joseph W. Ochterski at
 http://www.gaussian.com/vib.htm
 Hope this helps
 Laurence Cuffe
 >
 > Low frequencies ---   -1.2692    -.4883    -.0004     .0008
 >>.0009    1.9870
 > Low frequencies ---   35.8128  138.7204  164.2523
 > Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 > Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 > reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
 >                     1                      2                      3
 >                    ?A                     ?A                     ?A
 > Frequencies --    35.8117               138.7204               164.2523
 > Red. masses --     1.0475                 3.3764                 5.3678
 > Frc consts  --      .0008                  .0383                  .0853
 > IR Inten    --      .0139                 2.1122                 5.4316
 > Raman Activ --      .1246                 1.7291                  .0713
 > Depolar     --      .7372                  .7499                  .7106
 > Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
 >   1   6      .00    .00   -.04      .00    .00    .26      .00
 >>.00    .07
 >   2   7      .00    .00    .03      .00    .00   -.12      .00    .00
 >-.13
 >   3   6      .00    .00    .00      .00    .00   -.10      .00
 >>.00    .19
 >   4   1      .00    .00    .01      .00    .00   -.11      .00
 >>.00    .39
 >   5   7      .00    .00   -.01      .00    .00   -.08      .00
 >>.00    .21
 >   6   6      .00    .00   -.01      .00    .00   -.06      .00    .00
 >-.07
 >   7   6      .00    .00   -.02      .00    .00    .17      .00    .00
 >-.08
 >   8   7      .00    .00   -.01      .00    .00    .20      .00    .00
 >-.07
 >   9   6      .00    .00    .01      .00    .00    .00      .00    .00
 >-.05
 >  10   7      .00    .00    .02      .00    .00   -.11      .00    .00
 >-.28
 >  11   6      .00    .00    .01      .00    .00   -.11      .00    .00
 >-.23
 >  12   7      .00    .00    .02      .00    .01   -.10     -.01
 >-.01    .32
 >  13   1      .00    .00    .01      .00   -.03   -.01      .06
 >>.02    .51
 >  14   1      .00    .00    .03      .00   -.03   -.25      .06
 >>.02    .39
 >  15   1      .00    .00   -.03      .00    .00    .33      .00    .00
 >-.05
 >  16   1      .44    .19   -.36      .23   -.16    .26      .09
 >-.08    .09
 >  17   1     -.47   -.21   -.29     -.25    .17    .28     -.10
 >>.09    .09
 >  18   1      .03    .02    .54      .02   -.01    .54      .01
 >-.01    .17
 >                     4                      5                      6
 >                    ?A                     ?A                     ?A
 > Frequencies --   233.0433               280.7473               386.2434
 >>..............
 >
 >--
 >Vlad Cojocaru
 >Max Planck Institut for Biophysical Chemistry
 >Deparment: 060
 >Am Fassberg 11, 37077 Goettingen, Germany
 >tel: ++49-551-201.1389
 >e-mail: Vlad.Cojocaru-: at :-mpi-bpc.mpg.de
 >
 >
 >
 >
 >-= This is automatically added to each message by mailing script =-
 >CHEMISTRY-: at :-ccl.net -- To Everybody  | CHEMISTRY-REQUEST-: at :-ccl.net
 -- To Admins
 >Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: jkl-: at :-ccl.net
 >
 >
 >
 >
 >