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DFT calculations were carried out on molecular structure of triafluavenes and their heavier analogues, X C 5 H 4 and X C 5 H 3; 1X and 2X (X = C , Si , Ge , N , P , and As ); by using B3LYP/6-311++G** and MP2/6-311++G** //B3LYP/6-311++G** levels of theory with the Gaussian 03 program. The thermal energies (E), enthalpies (H), and free Gibbs energies (G) of 1X and 2X were calculated. The geometrical parameters, natural bonding orbital charge at atoms HOMO and LUMO, the chemical hardness (η), chemical potential (μ), electrophilicity (ω), and the maximum amount of electronic charge, ΔN max , were obtained. The NICS calculations were preformed for both rings of 1X as well as 2X due to determination of the aromatic character of each rings. Molecular electrostatic potential maps were plotted and the infrared and ultraviolet spectra were calculated for 1X and 2X.