Molecular Orbital Constants for Trichloro-fluoromethane (CCl3F)

MO	B (eV)	U (eV)	N	Q	DblIon	Special	Remarks
 	 	 	 	 	No	none	none
1e	2854.01	3731.11	4	1	Yes	none	none
1a<sub>1</sub>	2854.01	3731.11	2	1	Yes	none	none
2a<sub>1</sub>	717.61	1013.44	2	1	Yes	none	none
3a<sub>1</sub>	313.98	436.69	2	1	Yes	none	none
2e	288.69	593.35	4	1	Yes	none	none
4a<sub>1</sub>	288.68	593.37	2	1	Yes	none	none
3e	219.79	560.78	4	1	Yes	none	none
5a<sub>1</sub>	219.79	560.77	2	1	Yes	none	none
4e	219.7	561.92	4	1	Yes	none	none
6a<sub>1</sub>	219.7	561.93	2	1	Yes	none	none
1a<sub>2</sub>	219.7	561.93	2	1	Yes	none	none
5e	219.7	561.93	4	1	Yes	none	none
7a<sub>1</sub>	46.34	98.58	2	1	Yes	none	none
8a<sub>1</sub>	33.76	66.93	2	1	Yes	3s	none
6e	30.91	79.06	4	1	No	3s	none
9a<sub>1</sub>	22.21	80.24	2	1	No	none	B from OVGF
7e	18.46	75.76	4	1	No	none	B from OVGF
10a<sub>1</sub>	18.46	66.19	2	1	No	none	B from OVGF
8e	15	66.8	4	1	No	none	B from OVGF
11a<sub>1</sub>	13.5	61.53	2	1	No	3p	B from expt
9e	13	63.56	4	1	No	3p	B from expt
10e	12.2	65.86	4	1	No	3p	B from expt
2a<sub>2</sub>	11.8	68.22	2	1	No	3p	B from expt