HF/STO-3G | Isosurface cutoff: 0.05 | Default: MO 8 π HOMO
| MO # | Symmetry | Type | Energy (au) | Description |
|---|---|---|---|---|
| 1 | A' | σ | −11.020 | C 1s core |
| 2 | A' | σ | −11.019 | C 1s core |
| 3 | A' | σ | −0.977 | σ C–C bonding |
| 4 | A' | σ | −0.743 | σ C–H bonding |
| 5 | A' | σ | −0.603 | σ C–H bonding |
| 6 | A' | σ | −0.528 | σ C–H bonding |
| 7 | A' | σ | −0.463 | σ C–H bonding |
| 8 | A'' | π | −0.324 | π HOMO — 1 nodal plane (molecular plane) |
| 9 | A'' | π* | +0.319 | π* LUMO — 2 nodal planes (molecular + perpendicular) |