Depending on the number of hydrogens bound to a carbon atom such as -CH3 (methyl), >CH2 (methylene), ≡CH (methine), and >C< (carbon) groups in the isomers . for C5 (colored in green) which is more shielding in the calculation. The agreement of the calculated 1 H-NMR spectrum in gas phase exhibits generally good agreement with the solution measurements and the major bands match well (Figure ). It is noted that due the conditions of most NMR measurements are in room temperature, which leads the averaged measurements, and the calculations are not exactly the same . As a result, the calculations can assist accurate assignment of the NMR spectrum particularly, the 1 H-NMR spectrum of exo-TCD-chair isomer, due to the degeneracy of some bands from symmetry of the isomer.