ヒュッケル則
The compound is the prototypical antiaromatic hydrocarbon with 4 π-electrons. It is the smallest ["n"]-annulene ([4]-annulene). Its rectangular structure is the result of the Jahn–Teller effect, which distorts the molecule and lowers its symmetry, converting the triplet to a singlet ground state. The electronic states of cyclobutadiene have been explored with a variety of computational methods. The rectangular structure is consistent with the existence of two different 1,2-dideutero-1,3-cyclobutadiene valence isomers. This distortion indicates that the pi electrons are localized, in agreement with Hückel's rule which predicts that a π-system of 4 electrons is not aromatic.