Question: (a) Use MP2(FC)/6-31G* calculations to predict the geometry, vibrational frequencies, dipole moment, and atomization energy of CO2. Use 0.95 as the scale factor for the

(a) Use MP2(FC)/6-31G* calculations to predict the geometry, vibrational frequencies, dipole moment, and atomization energy of CO2. Use 0.95 as the scale factor for the vibrational frequencies. Compare with HF/6-31G* and experimental results (Prob. 15.40). (That frozen core is the default in Gaussian MP calculations, so the keyword MP2 produces an FC calculation.)
(b) Repeat (a) for H2O.

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a A Zmatrix is given in Prob 1541a The MP2FC631G geometry is found to be a bond length of 1180 and a ... View full answer

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