Abstract: Benzene (C₆H₆) and icosahedral borane (B₁₂H₁₂^2-) are classical examples of molecules exhibiting π-aromaticity and σ-aromaticity, respectively. This experiment utilizes density functional theory (DFT) calculations to plot the molecular orbitals and nucleus-independent chemical shift (NICS) of both C₆H₆ and B₁₂H₁₂^2-. The goal is to provide students with a deeper understanding of aromaticity, particularly σ-aromaticity. By comparing the two systems, the experimental helps students grasp general methods for studying aromaticity through computational chemistry, thereby expanding their knowledge and fostering innovation skills. The experiment is highly universal, practical, and easily adaptable for broader use.

Key words: C₆H₆, B₁₂H₁₂^2-, Molecular orbital, Nucleus-independent chemical shift (NICS), σ-aromaticity, π-aromaticity