Molecular Orbital Constants for Chloro-trifluoromethane (CClF3)

MO	B (eV)	U (eV)	N	Q	DblIon	Special	Remarks
1a<sub>1</sub>	2854.12	3731.1	2	1	Yes	none	none
1e	717.84	1013.43	4	1	Yes	none	none
2a<sub>1</sub>	717.84	1013.44	2	1	Yes	none	none
3a<sub>1</sub>	315.57	436.69	2	1	Yes	none	none
4a<sub>1</sub>	288.8	593.33	2	1	Yes	none	none
5a<sub>1</sub>	219.91	560.59	2	1	Yes	none	none
2e	219.82	561.7	4	1	Yes	none	none
6a<sub>1</sub>	48.36	90.81	2	1	Yes	none	none
3e	45.68	104.85	4	1	Yes	none	none
7a<sub>1</sub>	32.17	75.06	2	1	No	3s	none
8a<sub>1</sub>	24.38	84.17	2	1	No	none 	B from OVGF
4e	21.46	75.96	4	1	No	none	B from OVGF
9a<sub>1</sub>	20.3	72.97	2	1	No	none	B from OVGF
5e	17.6	85.33	4	1	No	none	B from expt
6e	16.68	91.05	4	1	No	none	B from expt
1a<sub>2</sub>	15.7	95.03	2	1	No	none 	B from expt
10a<sub>1</sub>	15.12	75.61	2	1	No	none 	B from expt
7e	13.1	64.62	4	1	No	3p	B from expt