Table 2.

Computed and experimental electronic excitation parameters for 6-MI

Tran.	RICC2			ωB97			Experimental
	(cm−1)a	fb	δ (°)c	(cm−1)	f	δ (°)	(cm−1)	fd	δ1 (°)e	δ2 (°)f
1’	32 342	0.031	76	35 659	0.001	oop
1	32 410	0.28	76	36 372	0.35	73	29 687	0.28	66	88
2	37 756	0.12	−22	41 287	0.15	−28	34 596	0.18	−61	−69
3	40 115	0.0001	oop	45 028	0.0005	oop	38 327	0.042	oop	oop
4	42 372	0.0002	oop	45 981	0.0001	oop	41 282	0.049	oop	oop
5	42 592	0.0003	oop	50 796	0.0019	oop	43 923	0.19	oop	oop
5’	42 994	0.001	oop
6	45 158	0.16	−49	52 816	0.51	−61	47 547	0.68	−66	−78

^aCentre transition energy in wave numbers.

^bOscillator strength.

^cAngle of in-plane polarized EDTM relative to C9-C10 axis in degrees (oop = out-of-plane).

^dOscillator strength obtained by integrating the Gaussian functions given in Table 1.

^eEDTM angle corresponding to orientation parameters obtained from orientation triangle.

^fEDTM angle corresponding to orientation parameters obtained from Equation (5).