In this study, infrared vibrational modes and intensities are calculated for F-2+ H -> HF+ F reaction according to distance between F and H atoms by using DFT-B3LYP/6-311++ G (d, p) level of theory. Also for the relevant reaction, the vibrational energy eigenvalues of the nascent H-F molecule at specific locations of the separated fluorine atom are obtained using the Schrodinger wave equation on the most realistic potential energy surface for this reaction. Since the main aim of the work is to analysis nascent molecular structure by the help of IR transitions, in the light of these two studies indicated above, the most appropriate vibration quantum states supporting the relevant IR transitions are determined and are verified by comparison with experimental results for some transitions that are available in the literature. Moreover, the transition state regions relating to both the reaction and the nascent HF molecule are detected by means of these.