Molecular Orbital Constants for trans-Butadiene (C4H6)
MO B (eV) U (eV) N Q DblIon Special Remarks
1ag 305.97 435.95 2 1 Yes none none
1bu 305.95 436.22 2 1 Yes none none
2ag 305.69 436.17 2 1 Yes none none
2bu 305.69 436.18 2 1 Yes none none
3ag 29.76 40.25 2 1 Yes none none
3bu 27.27 41.5 2 1 Yes none none
4ag 22.56 37.6 2 1 No none none
4bu 18.51 30.46 2 1 No none B from OVGF
5bu 15.85 31.33 2 1 No none B from OVGF
5ag 15.58 28.72 2 1 No none B from OVGF
6ag 13.72 37.67 2 1 No none B from OVGF
6bu 13.62 29.62 2 1 No none B from OVGF
7ag 12.31 31.34 2 1 No none B from OVGF
1au 11.54 24.83 2 1 No none B from OVGF
1bg 9.14 27.78 2 1 No none B from CCSD(T)