Guest molecules in CS structures, particularly larger molecules with several rotatable bonds, almost always experience some distortion away from their most stable gas phase geometries; total relative energies, ∆E total , calculated as the difference between the geometry in the CS structure and the global energy minimum of the isolated molecule, are frequently small (below 5 kJ/mol in a third of structures studied here), but range up to 41 kJ/mol. Partitioning these conformational energetics into the conformer energy of the nearest gas phase conformer to the geometry in the CS structure, and strain energy of molecule (distortion away from the nearest local minimum), provides additional insight into the conformational effects of the CS environment on guest molecules.