Question: (a) Do a HF/6-31G* geometry optimization and frequency calculation on NH3 starting from a planar geometry. Is the final structure planar? Are all the vibrational

(a) Do a HF/6-31G* geometry optimization and frequency calculation on NH3 starting from a planar geometry. Is the final structure planar? Are all the vibrational frequencies real?
(b) Repeat the calculation starting with a slightly nonplanar geometry. You might find it convenient to use a dummy atom in the Z-matrix.
(c) What is the HF/6-31G* predicted barrier to inversion of ammonia?

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a Starting with the planar Zmatrix N1 H2 1 10 H3 1 10 2 1200 H4 1 10 2 1200 3 1800 Gauss... View full answer

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