HF/STO-3G | Isosurface cutoff: 0.05 | Default: MO 6 π HOMO
| MO # | Symmetry | Type | Energy (au) | Description |
|---|---|---|---|---|
| 1 | σg | σ | −11.000 | C 1s core |
| 2 | σu | σ | −10.997 | C 1s core |
| 3 | σg | σ | −0.954 | σ C–C bonding |
| 4 | σu | σ | −0.705 | σ C–H bonding |
| 5 | σg | σ | −0.607 | σ C–C bonding |
| 6 | πu | π | −0.349 | π HOMO — 1 nodal plane (YZ plane) |
| 7 | πu | π | −0.349 | π HOMO — 1 nodal plane (XZ plane, 90° from MO 6) |
| 8 | πg | π* | +0.397 | π* LUMO — 2 nodal planes (YZ + XY) |
| 9 | πg | π* | +0.397 | π* LUMO — 2 nodal planes (XZ + XY) |