Molecular Orbital Constants for Diacetylene (C4H2)

MO	B (eV)	U (eV)	N	Q	DblIon	Special	Remarks
1greek:sigma<sub>g</sub>	306.7	435.59	2	1	Yes	none	none
1greek:sigma<sub>u</sub>	306.67	435.92	2	1	Yes	none	none
2greek:sigma<sub>g</sub>	306.48	436.23	2	1	Yes	none	none
2greek:sigma<sub>u</sub>	306.47	436.28	2	1	Yes	none	none
3greek:sigma<sub>g</sub>	29.78	47.66	2	1	Yes	none	none
3greek:sigma<sub>u</sub>	27.84	49.54	2	1	Yes	none	none
4greek:sigma<sub>g</sub>	20.55	43.58	2	1	No	none	B from OVGF
4greek:sigma<sub>u</sub>	17.97	33.91	2	1	No	none	B from OVGF
5greek:sigma<sub>g</sub>	17.24	36.45	2	1	No	none	B from OVGF
1greek:pi<sub>u</sub>	12.51	27.78	4	1	No	none	B from OVGF
1greek:pi<sub>g</sub>	10.19	30.47	4	1	No	none	B from CCSD(T)