No. | Exp. Wavelength | Energy (cm−1) | Wavelength (nm) | Osc. Strength | Symmetry | Major contrib. |
1 | 273.00 | 36,683.15536 | 272.60 | 0.0658 | Singlet-A | HOMO- > LUMO (92%) H-1- > LUMO (5%) |
2 | -- | 41,541.06624 | 240.72 | 0.0214 | Singlet-A | H-3- > LUMO (86%) H-1- > LUMO (7%), HOMO- > LUMO (−3%) |
3 | -- | 49,875.25072 | 200.50 | 0.0059 | Singlet-A | H-3- > L + 1 (90%) H-2- > L + 1 (−3%), H-1- > L + 1 (6%) |
4 | -- | 58,519.15424 | 170.88 | 0.0015 | Singlet-A | H-5- > LUMO (97%) |
5 | -- | 62,270.4648 | 160.58 | 0.0074 | Singlet-A | HOMO- > L + 4 (83%)H-4- > LUMO (−3%), H-3- > L + 2 (−2%), H-1- > L + 3 (−3%), HOMO- > L + 5 (−2%) |
6 | -- | 65,521.70816 | 152.62 | 0.0089 | Singlet-A | HOMO- > L + 5 (72%)H-4- > LUMO (3%), H-2- > L + 3 (−3%), H-1- > L + 2 (8%), HOMO- > L + 4 (2%) |
7 | -- | 67,402.60608 | 148.36 | 0.0352 | Singlet-A | H-3- > L + 3 (81%) H-1- > L + 4 (−5%) |
8 | -- | 68,145.44784 | 146.74 | 0.0067 | Singlet-A | H-7- > LUMO (82%)H-9- > LUMO (6%), HOMO- > L + 6 (−2%) |
9 | -- | 69,112.51328 | 144.69 | 0.0245 | Singlet-A | H-1- > L + 4 (60%), HOMO- > L + 6 (13%)H-8- > LUMO (2%), H-3- > L + 3 (3%), H-1- > L + 3 (−7%) |