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Re: Can this frequency be ignored..from hessian run?

Thomas Pijper
thomaspijper@hotmail.com


Dear Siddheshwar,

Without seeing the full output of your calculation, I am going say that 820 is far too high for an imaginary frequency, Most likely, your geometry does not correspond to a minimum on the PES.

The IR intensity is irrelevant - many vibrations have a close-to-zero IR intensity.


Kind regards,
Thom



On Mon May 23 '16 2:18pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear All,
>I have come across this frequency during hessian run and have tried everything I could to get rid of it. It is as follows:

>                          1           2           3           4           5
>       FREQUENCY:       820.25 I      1.13        0.70        0.68        0.46  
>    REDUCED MASS:     11.99799     7.95926     9.28687     9.38279     8.46352
>    IR INTENSITY:      0.00000     0.00000     0.00015     0.00024     0.00004

>As clearly seen, the IR intensity is 0.0 for it. Can this frequency be ignored and hence can this state be assumed to be the ground state?

>Regards,


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