The display shows the five occupied valence molecular orbitals and three unoccupied orbitals. The Calculation was done at the following level: B3LYP/6-31G(d). A tutorial on how to construct the diagram from the starting atomic orbitals.
Note in particular the odd form of the 6σ antibonding orbital. Being anti-bonding, it is supposed conventionally to have a node along the C-N bond. In fact, the node instead occurs in a cone surrounding the bond rather than lying along it!
| 3D rotatable model | Energy in Hartree | ||
|---|---|---|---|
| 6σ 0.59224 | |||
| 2π 0.35633 | 2π 0.35633 | ||
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| 5σ 0.01886 | |||
| 1π -0.01779 | 1π -0.01779 | ||
| 4σ -0.10521 | |||
| 3σ -0.56364 | |||