Molecular Orbital Constants for Dichloro-difluoromethane (CCl2F2)

MO	B (eV)	U (eV)	N	Q	DblIon	Special	Remarks
1b<sub>1</sub>	2854.05	3731.11	2	1	Yes	none	none
1a<sub>1</sub>	2854.05	3731.11	2	1	Yes	none	none
1b<sub>2</sub>	717.75	1013.42	2	1	Yes	none	none
2a<sub>1</sub>	717.75	1013.43	2	1	Yes	none	none
3a<sub>1</sub>	314.78	436.58	2	1	Yes	none	none
2b<sub>1</sub>	288.73	593.3	2	1	Yes	none	none
4a<sub>1</sub>	288.73	593.32	2	1	Yes	none	none
3b<sub>1</sub>	219.84	560.9	2	1	Yes	none	none
5a<sub>1</sub>	219.84	560.9	2	1	Yes	none	none
1a<sub>2</sub>	219.75	562.02	2	1	Yes	none	none
2b<sub>2</sub>	219.75	562.02	2	1	Yes	none	none
4b<sub>1</sub>	219.75	562.02	2	1	Yes	none	none
6a<sub>1</sub>	219.75	562.03	2	1	Yes	none	none
7a<sub>1</sub>	47.42	93.53	2	1	Yes	none	none
3b<sub>2</sub>	45.51	105.25	2	1	Yes	none	none
8a<sub>1</sub>	32.91	72.08	2	1	Yes	3s	none
5b<sub>1</sub>	31.07	77.79	2	1	No	3s	none
9a<sub>1</sub>	23.35	83.25	2	1	No	none	B from OVGF
4b<sub>2</sub>	20.62	77.62	2	1	No	none	B from OVGF
10a<sub>1</sub>	19.51	74.04	2	1	No	none 	B from OVGF
6b<sub>1</sub>	19.44	74.07	2	1	No	none 	B from OVGF
2a<sub>2</sub>	17.21	86.93	2	1	No	none 	B from OVGF
5b<sub>2</sub>	16.41	92.65	2	1	No	none 	B from OVGF
11a<sub>1</sub>	16.29	73.68	2	1	No	none 	B from OVGF
7b<sub>1</sub>	14.36	74.22	2	1	No	3p	B from expt
12a<sub>1</sub>	13.5	61.48	2	1	No	3p	B from expt
6b<sub>2</sub>	13.08	64.02	2	1	No	3p	B from expt
3a<sub>2</sub>	12.54	66.03	2	1	No	3p	B from expt
8b<sub>1</sub>	12.24	66.86	2	1	No	3p	B from expt