Theoretical calculation of the height of the barrier for OH rotation in hydroquinone

Many-body perturbation theory and quadratic configuration interaction methods have been used to calculate the energies of the minimum-energy and transition state structures of hydroquinone. These calculations lead to the predictions that the trans isomer is about 40 cm−1 more stable than the cis isomer and that the height of the barrier for OH rotation is about 790 cm−1.