By constraining (∆r) NTO and d e-h to be zero, the symmetry of these planar acenes limits the disparity between Γ NTO and d CD1 . To understand the effect of this constraint, we lift it by examining a slightly distorted geometry for nonacene obtained by small displacements of a few atoms at one end of the molecule. The RMS displacement between this perturbed geometry (with C 1 symmetry), and a D 2h geometry optimized at the ωB97X-D/6-31G* level, is only 0.14 Å in the standard nuclear orientation. An overlay of the two geometries (Fig. ) shows that they are essentially indistinguishable to the eye. However, the reduced symmetry does allow d e-h to differ from zero.