(a) For formic acid, HCOOH, find the two stable conformers at the HF 6 31G level check that each conformer is a local minimum Then find the structure of the HF 6 31G transition state between these conformers (Problem 16 45 ) What is the HF 6 31G barrier to internal rotation about the CO single bond (omit zero point energies) (b) Repeat for vinyl alcohol In problem 16 45 Consider the reaction HCN CNH (a) Find the HF 6 31G equilibrium geometries of HCN and HNC (Recall that 180o is not allowed as a Z matrix bond angle ) (b) Find the HF 6 31G transition state structure for this reaction Hints We expect the transition state (TS) structure to be roughly halfway between the reactant and product structures Thus we expect a triangular TS with the CN distance somewhere between its values in the reactant and product, the HC distance somewhat longer than its values in the reactant, and the HN distance somewhat longer than its value in the product Start with an initial guess for the TS structure In Gaussian, one way to find a TS is to replace Opt by Opt(CalcFC,TS)

Question

(a) For formic acid, HCOOH, find the two stable conformers at the HF 6 31G  level  check that each conformer is a local minimum  Then find the structure of the HF 6 31G  transition state between these conformers  (Problem 16 45 ) What is the HF 6 31G  barrier to internal rotation about the CO single bond (omit zero point energies)  (b) Repeat for vinyl alcohol  In problem 16 45 Consider the reaction HCN  CNH  (a) Find the HF 6 31G  equilibrium geometries of HCN and HNC  (Recall that 180o is not allowed as a Z matrix bond angle ) (b) Find the HF 6 31G  transition state structure for this reaction  Hints  We expect the transition state (TS) structure to be roughly halfway between the reactant and product structures  Thus we expect a triangular TS with the CN distance somewhere between its values in the reactant and product, the HC distance somewhat longer than its values in the reactant, and the HN distance somewhat longer than its value in the product  Start with an initial guess for the TS structure  In Gaussian, one way to find a TS is to replace Opt by Opt(CalcFC,TS)

SolutionInn · Accepted Answer

a HF631G calculations give the stable conformers as the following planar structures where the DOCOH ...

Question: (a) For formic acid, HCOOH, find the two stable conformers at the HF/6-31G* level; check that each conformer is a local minimum. Then find the

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