ABINITIO CALCULATIONS AND IDEAL-GAS THERMODYNAMIC FUNCTIONS OF CYCLOPENTADIENE AND CYCLOPENTADIENE DERIVATIVES

Structures, frequencies and energies, ideal gas thermodynamic properties and values, have been calculated for cyclopentadiene, cyclopentadienols, and a number of radicals derived from them. The necessary molecular information for these calculations was found by ab-initio molecular orbital calculations. The geometries, vibrational frequencies and moments of inertia of 8 species are reported. In order to estimate the accuracy of the computations the molecular parameters were compared with known values reported in the literature whenever those were available.