Molecular Orbital Constants for Propyne (C3H4)

MO	B (eV)	U (eV)	N	Q	DblIon	Special	Remarks
1a<sub>1</sub>	306.24	436.09	2	1	Yes	none	none
2a<sub>1</sub>	305.82	435.95	2	1	Yes	none	none
3a<sub>1</sub>	305.38	436.14	2	1	Yes	none	none
4a<sub>1</sub>	28.80	42.70	2	1	Yes	none	none
5a<sub>1</sub>	26.10	42.28	2	1	No	none	none
6a<sub>1</sub>	17.80	33.68	2	1	No	none	B from OVGF
7a<sub>1</sub>	15.39	37.09	2	1	No	none	B from OVGF
1e	15.02	25.75	4	1	No	none	B from OVGF
2e	10.48	29.49	4	1	No	none	B from CCSD(T)