Benzene – π Molecular Orbital -

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Benzene – Molecular Orbital Viewer

Benzene (C₆H₆) – Molecular Orbitals

B3LYP/3-21G | Isosurface cutoff: 0.05 | Default: MO 17 π | HOMO = MO 20/21 (−0.252 au) | LUMO = MO 22/23 (+0.005 au)

MO #	Symmetry	Type	Energy (au)	Nodal planes	Description
12	A	σ	−0.526	—	σ C–H bonding
14	A	σ	−0.454	—	σ C–C bonding
17	a_2u	π	−0.368	0	π bonding — all p_z in phase
23	e_2u	π*	+0.005	2	π* LUMO (degenerate with MO 22)
27	b_2g	π*	+0.166	3	π* higher virtual — fully antibonding