分子轨道
Because the molecule in its ground state has a non-zero spin magnetic moment, oxygen is paramagnetic; i.e., it can be attracted to the poles of a magnet. Thus, the Lewis structure O=O with all electrons in pairs does not accurately represent the nature of the bonding in molecular oxygen. However, the alternative structure •O–O• is also inadequate, since it implies single bond character, while the experimentally determined bond length of 121 pm is much shorter than the single bond in hydrogen peroxide (HO–OH) which has a length of 147.5 pm. This indicates that triplet oxygen has a higher bond order. Molecular orbital theory must be used to correctly account for the observed paramagnetism and short bond length simultaneously. Under a molecular orbital theory framework, the oxygen-oxygen bond in triplet dioxygen is better described as one full σ bond plus two π half-bonds, each half-bond accounted for by two-center three-electron (2c-3e) bonding, to give a net bond order of two (1+2×), while also accounting for the spin state ("S" = 1). In the case of triplet dioxygen, each 2c-3e bond consists of two electrons in a πu bonding orbital and one electron in a πg antibonding orbital to give a net bond order contribution of .