Question: Use appropriate electronic structure software to perform calculations on H 2 O and CO 2 with basis sets of your or your instructors choosing. (a)

Use appropriate electronic structure software to perform calculations on H2O and CO2 with basis sets of your or your instructor’s choosing.

(a) Compute ground-state energies, equilibrium geometries and vibrational frequencies for each molecule.

(b) Compute the magnitude of the dipole moment of H2O; the experimental value is 1.854 D.

(c) Compare computed values to experiment and suggest reasons for any discrepancies.

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