A theoretical study of the conformational space of the cyclic diperoxide 3,3,6,6-tetramethyl-1,2,4,5-tetroxane is presented in this work. Molecular dynamics simulations are performed to scan the conformational space of the molecule. Density functional calculations are carried out on the stable conformers to get a better description of molecular geometries and total energy differences. The conformers are properly characterized by means of a vibrational analysis after geometry optimization. Further, a natural bond orbital analysis is used to shed light into the relative stability of the different stable conformers.