Hi,
I calculated PED data with VEDA but I don't know which vibrations are asymmetric or symetric. How could I decide it?
For example:
s 1 1.00 STRE 13 18 CH 1.086848 f3207 95
1.00 17 19 CH 1.085957
1.00 20 21 CH 1.085957
1.00 22 15 CH 1.086848
1.00 77 78 CH 1.086848
1.00 79 80 CH 1.086848
1.00 81 82 CH 1.085957
1.00 83 84 CH 1.085957
s 2 -1.00 STRE 17 19 CH 1.085957 f3206 92
1.00 79 80 CH 1.086848
1.00 81 82 CH 1.085957
1.00 83 84 CH 1.085957
s 3 -1.00 STRE 13 18 CH 1.086848 f3194 96
-1.00 17 19 CH 1.085957
1.00 20 21 CH 1.085957
1.00 22 15 CH 1.086848
-1.00 77 78 CH 1.086848
1.00 79 80 CH 1.086848
1.00 81 82 CH 1.085957
-1.00 83 84 CH 1.085957
s 4 1.00 STRE 13 18 CH 1.086848 f3194 97
-1.00 20 21 CH 1.085957
-1.00 77 78 CH 1.086848
1.00 81 82 CH 1.085957
s 5 1.00 STRE 4 10 CH 1.087458 f3181 89
1.00 13 18 CH 1.086848
1.00 16 9 CH 1.087555
-1.00 20 21 CH 1.085957
1.00 22 15 CH 1.086848
1.00 31 36 CH 1.087626
1.00 69 74 CH 1.087555
1.00 77 78 CH 1.086848
I am not familiar with this output format, is there but for the asymmetric and symmetric stretches, can you determine them before you perform the PED analysis which uses the Force constants. Or instance in Gaussian one can visualise the vibrational mode or generally assume the asymmetric frequencies will be red shifted relative to the symmetric peaks in verbally tabulated regions in simple systems.
Yes. I can visualise with Gview software but I wanna read them from veda *.out file instead of visualizing them.
Dear Baris Kurt.
From VEDA output you may confused to predict which one is Asym and Sym. So better you may open your "Opt + Freq" output file in CHEMCRAFT software and you can easily find out the above issue you have asked by using 3D visualization. You may compare the visualization and .DD2 output file. From that you can perfectly find out which one is Asymmetric and Symmetric.
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