1: X-ray structure 2: Lewis structure 3: Molecular orbitals 4: Electron density ρ(r) 5: Atoms-in-Molecules BCP 6: Electron Localization η(r) 7: Molecular Vibration

Figure. Schematic illustrating methods used to analyzing the bonding in a molecule. Columns 1: various representations of the measured X-ray structure, 2: translated to Lewis valence-bond diagrams, < strong>3: representative canonical Kohn-Sham molecular orbitals derived from a DFT calculation of the system, 4: from which a total electron density distribution can be derived and 5: topologically analyzed to yield bond and ring critical points, at which latter position a NICS magnetic index can be computed as a probe of aromaticity, or 6: an alternative topological analysis of the ELF function can probe properties associated with the electron pairing. 7: Two (of the 3N-6) molecular vibrations particularly associated with the H...H region between the two methyl groups.

H. S. Rzepa, Nature Chem., 2009, 1, 510-512. DOI: 10.1038/nchem.373. This figure, DOI: 10.14469/hpc/3743. For a static representation of this Figure, see here.