Molecular Orbital Constants for trans-2-Butene (C4H8)
MO B (eV) U (eV) N Q DblIon Special Remarks
1ag 305.5 435.89 2 1 Yes none none
1bu 305.45 436.37 2 1 Yes none none
2ag 305.33 436.15 2 1 Yes none none
2bu 305.33 436.15 2 1 Yes none none
3ag 29.29 38.61 2 1 Yes none none
3bu 26.73 35.53 2 1 Yes none none
4ag 23.9 38.1 2 1 No none none
4bu 18.27 30.91 2 1 No none B from OVGF
5bu 15.06 30.49 2 1 No none B from OVGF
5ag 15.09 29.42 2 1 No none B from OVGF
1au 14.53 24.71 2 1 No none B from OVGF
1bg 14.14 25.68 2 1 No none B from OVGF
6bu 13.27 28.92 2 1 No none B from OVGF
6ag 12.77 33.73 2 1 No none B from OVGF
7ag 11.98 32.7 2 1 No none B from OVGF
2au 9.38 28.64 2 1 No none B from est. CCSD(T)