Molecular Orbital Constants for Sulfur pentafluoride (SF5) MO B (eV) U (eV) N Q DblIon Special Remarks 1a1 2514.41 3297.43 2   Yes none none 2a1 718.64 1013.43 2   Yes none none 1b1 717.67 1013.44 2   Yes none none 1e 717.67 1013.45 4   Yes none none 3a1 717.67 1013.46 2   Yes none none 4a1 254.41 510.35 2   Yes none none 5a1 191.33 479.33 2   Yes none none 2e 191.42 478.95 4   Yes none none 6a1 49.60 89.33 2   Yes none none 3e 46.15 102.32 4   Yes none none 7a1 46.20 105.80 2   Yes none none 2b1 44.82 110.03 2   Yes none none 8a1 29.91 96.00 2   No none none 4e 24.73 81.05 4   No none none 9a1 24.20 78.58 2   No none none 1b2 22.17 76.03 2   No none none 5e 21.68 81.06 4   No none none 3b1 20.01 88.13 2   No none none 10a1 19.79 87.08 2   No none none 4b1 19.04 87.96 2   No none none 6e 19.31 91.47 4   No none none 7e 19.05 93.02 4   No none none 1a2 18.35 97.27 2   No none none 11a1 11.70 92.80 1   No none B from CCSD(T)