CCL: Wrong symmetry



Did you get a planar structure?  That is a transition state.  The ground state has a slightly
lower energy with the NH2 group puckered.
Did you force planar symmetry?


On Apr 16, 2014, at 4:39 PM, Reza Shojaei shojaei81**gmail.com wrote:


Sent to CCL by: "Reza  Shojaei" [shojaei81:-:gmail.com]
Dear All,

I have optimized Aniline (C6H5NH2) using different methods and basis sets, and despite Aniline is a single conformer compound but my optimization falls on a transition state with negative frequency.

What does it mean? Does Aniline have another conformer?!!

How can I solve this problem in G09? It must have no negative frequency.



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