Molecular Orbital Constants for Propargyl (C3H3)
MO B (eV) U (eV) N Q DblIon Special Remarks
1a1 306.36 435.55 2 1 Yes none UHF(averaged)
2a1 305.99 436.01 2 1 Yes none none
3a1 305.57 436.54 2 1 Yes none none
4a1 28.98 45.42 2 1 Yes none none
5a1 22.68 42.88 2 1 No none B from OVGF
6a1 18.11 33.63 2 1 No none B from OVGF
7a1 16.12 36.64 2 1 No none B from OVGF
1b2 15.58 26.27 2 1 No none B from OVGF
1b1 11.52 28.38 2 1 No none B from OVGF
2b2 10.38 29.80 2 1 No none B from OVGF
2b1 8.55 32.44 1 1 No none B from CCSD(T)