| 10:50:15 AM PST - Fri, Nov 9th 2012 |
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Yes, it looks like you have an imaginary frequency and are not in the global minimum. You may want to contact Marcus Hanwell, the lead Avogadro developer, as I believe this may be an error on their part in handing the output file.
Thanks,
Bert
Quote:Andrew.yeung Nov 9th 4:01 amHi all
I have performed a frequency calculation on a non-linear molecule, and these are the first 12 projected frequencies:
P.Frequency
-32.99
0.00
0.00
0.00
0.00
0.00
0.00
56.85
77.48
116.62
154.38
250.92
Am I at a local minimum, or am I at a local maximum with one imaginary vibrational mode? I suspect the latter, but when I open the file in Avogadro, it does not list the -32.99 cm^-1 vibration. |