Molecular Orbital Constants for trans-Butadiene (C4H6)

MO	B (eV)	U (eV)	N	Q	DblIon	Special	Remarks
1a<sub>g</sub>	305.97	435.95	2	1	Yes	none	none
1b<sub>u</sub>	305.95	436.22	2	1	Yes	none	none
2a<sub>g</sub>	305.69	436.17	2	1	Yes	none	none
2b<sub>u</sub>	305.69	436.18	2	1	Yes	none	none
3a<sub>g</sub>	29.76	40.25	2	1	Yes	none	none
3b<sub>u</sub>	27.27	41.5	2	1	Yes	none	none
4a<sub>g</sub>	22.56	37.6	2	1	No	none	none
4b<sub>u</sub>	18.51	30.46	2	1	No	none	B from OVGF
5b<sub>u</sub>	15.85	31.33	2	1	No	none	B from OVGF
5a<sub>g</sub>	15.58	28.72	2	1	No	none	B from OVGF
6a<sub>g</sub>	13.72	37.67	2	1	No	none	B from OVGF
6b<sub>u</sub>	13.62	29.62	2	1	No	none	B from OVGF
7a<sub>g</sub>	12.31	31.34	2	1	No	none	B from OVGF
1a<sub>u</sub>	11.54	24.83	2	1	No	none	B from OVGF
1b<sub>g</sub>	9.14	27.78	2	1	No	none	B from CCSD(T)