Use appropriate electronic structure software to perform calculations on H 2 O and CO 2 with basis

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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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