The harmonic force field of propane

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Abstract
The quadratic vibrational force field of propane has been obtained by scaling calculated ab initio force fields to fit well determined vibrational frequencies from the Raman and infrared spectra of gaseous propane-h8, propane-d8, 1,1,1,2,3,3,3-propane-d7, and the two rotational isomers of 1,1,2,2,3,3,3-propane-d7. Two different ab initio force fields were investigated, one using Hartree–Fock theory (HF/6-31G*) and the other including electron correlation effects by means of second-order Mo/ller–Plesset perturbation theory (MP2/6-31G*). The scaled MP2/6-31G* force field gives a significantly better fit of the experimental frequencies, especially for those involving contributions from the CC stretching coordinate.