Quick overview of what the labels correspond to what MOs:
- 1
- a
- 1
- is the σ
- 2
- s
- bonding MO.
- 2
- a
- 1
- is the σ
- *
- 2
- s
- antibonding MO.
- 1
- b
- 1
- is the π
- 2
- p
- x
- bonding MO.
- 1
- b
- 2
- is the π
- 2
- p
- y
- bonding MO.
- 3
- a
- 1
- is the σ
- 2
- p
- z
- bonding MO, but it's relatively nonbonding with respect to oxygen.
- 2
- b
- 1
- is the π
- *
- 2
- p
- x
- antibonding MO.
- 2
- b
- 2
- is the π
- *
- 2
- p
- y
- antibonding MO.
- 4
- a
- 1
- is the σ
- *
- 2
- p
- z
- antibonding MO.
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