Group theory is based on the symmetry relationships of the molecular structure.
Since all molecules fall into specific geometric categories, the group theory pertaining to such molecules is sometimes known as the “geometry algebra.”
One of the most potent mathematical tools utilized in quantum chemistry and spectroscopy is group theory.
Point group
All the symmetry adjustments that can be made to a molecule to produce a conformation that is identical to the original are referred to as point groups.
In group theory, which analyses groups mathematically, point groups are used to define characteristics like a molecule's molecular orbital.