These observations sum up to the following: CC2 and TD-DFT do not predict similar spectra for C5, and the -OH and -NH 2 substituents seem to influence the carbon atom to which they are bound, differently. These substituents do not seem to affect the surrounding atoms. AZO-3, as AZO-2, has an amino group attached to C5. In fact, the two molecules' C5 have in common the over-all spectral features (for CC2) with two negative features and ES2 being stronger than the (very weak) high-energy region. However, C5 in AZO-2 is visible in ES1, and ES2 is much stronger compared to C5 in AZO-3 which generally has a spectrum of very low intensity.