Should 4-amino-tempo has an imaginary frequency?

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xiongyan21
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Should 4-amino-tempo has an imaginary frequency?

Post by xiongyan21 » 10 Nov 2019, 06:22

When 4-aminotempo has been optimized using ROHF DFTB3, the subsequent vibrational analysis with 6-31G+(d,p) has a small imaginary frequency around 96 cm^-1. Is this structure suitable, although the reorganzation energy, outer and total, obtained in the existence of a self-assembled monolayer is quite close to the experimental data published in an article, perhaps meaning the a little proloned C-N bond length?

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