Table 2. Optical Factor and Dipole–Dipole Interaction for the Inter-amide Couplings for the Fully Extended Diamide 2a, Computed Using the Monomer and Dimer Electric Transition Dipole Moments.

	quantity	nπ*1-nπ*2	nπ*1-πnbπ*2	πnbπ*1-nπ*2	πnbπ*1-πnbπ*2
monomer	optical factor/Debye2 Å	0.001	3.1	0.07	0.006
	coupling/cm–1	–2.3	0.1	0.1	–103.8
dimer	optical factor/Debye2 Å	0.002	–2.8	–0.7	0.03
	coupling/cm–1	–1.2	–0.2	1.0	499.8