Abstract

The numerical data published by the author in a letter dealing with geometrical changes during internal rotation in ethane are reconsidered. It turns out that the findings contained in that letter are more in agreement with those of other authors than previously stated. Both the CC bond length and CCH angles are found to increase by about 1%, going from staggered to eclipsed ethane, and the effect of optimization of geometry on the rotation barrier is a lowering by about 10%.

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