Calculation of the Barrier to Internal Rotation of Ethane

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Abstract
It is proposed to calculate the barrier to internal rotation from the torque on a CH3 top when the molecule is in an intermediate rotational configuration, rather than from the energies of the staggered and eclipsed forms. Advantages of this approach, which requires only an approximation to the electronic distribution for this one configuration, are discussed. Three easily derived approximate molecular orbital functions for ethane yield barriers between 0.7 and 2.1 kcal/mole.