This rather benign distortion of nonacene's geometry exacerbates disparities between d CD1 and Γ NTO , as depicted in Fig. for the lowest 30 singlet transitions of both the planar D 2h and the distorted C 1 geometries. For the D 2h structure, the behavior as a function of λ 1 resembles what was observed for smaller acenes in their D 2h geometries, with |Γ NTO -d CD1 | < 2.0 Å in all cases. However, (∆r) NTO is quite large for a few excited states in C 1 geometry, e.g., Γ NTO (S 19 ) = 9.96 Å, Γ NTO (S 21 ) = 8.85 Å, and Γ NTO (S 29 ) = 10.75 Å (see Table ). Because the actual electron-hole separation is much smaller (d e-h < 3 Å for all 30 transitions), some of the differences Γ NTO -d CD1 are quite large in the distorted geometry.