Molecular Orbital Constants for Chloro-difluoromethane (CHClF2) MO B (eV) U (eV) N Q DblIon Special Remarks 1a' 2853.51 3731.1 2 1 Yes none none 1a" 717.11 1013.43 2 1 Yes none none 2a' 717.11 1013.44 2 1 Yes none none 3a' 312.9 436.5 2 1 Yes none none 4a' 288.19 593.31 2 1 Yes none none 5a' 219.3 560.68 2 1 Yes none none 2a" 219.21 561.68 2 1 Yes none none 6a' 219.21 561.69 2 1 Yes none none 7a' 46.58 94.75 2 1 Yes none none 3a" 44.79 105.27 2 1 Yes none none 8a' 31.56 73.48 2 1 No 3s none 9a' 23.81 72.65 2 1 No none B from OVGF 10a' 20.33 60.07 2 1 No none B from OVGF 4a" 20.01 77.65 2 1 No none B from OVGF 11a' 18.9 74.24 2 1 No none B from OVGF 5a" 16.78 87.64 2 1 No none B from OVGF 6a" 16.03 92.07 2 1 No none B from OVGF 12a' 16.08 74.33 2 1 No none B from OVGF 13a' 13.91 69.02 2 1 No none B from OVGF 7a" 12.4 63.97 2 1 No 3p B from CCSD(T) 14a' 12.35 61.63 2 1 No 3p B from CCSD(T)