Some theoretical predictions on the coplanar di-dodecahedral molecule C5N30

The coplanar di-dodecahedral molecule C5N30 was studied by using the HF/6-31G* and the DFT B3LYP/6-31G* methods. Vibrational frequencies and the infrared spectrum were computed at the B3LYP/6-31G* level. The molecule has no imaginary vibrational frequency, it is predicted to be a relative minimum on its potential energy hypersurface. Ionization potential and heat of formation of the molecule are also predicted in this Letter.