Theoretical insights into the stability and nature of nonconventional C–H⋯Y (YN, P, As, Sb) hydrogen bonds in haloform–pnictogen trihydride complexes

*(C-H) antibonding orbital population, whereas in the C-H⋯N hydrogen bonds the enhancement of the C-H stretching frequency red shift from X = F to Cl to Br is primarily driven by stronger electrostatic interactions between the interacting atoms. Symmetry-Adapted Perturbation Theory (SAPT) analyses reveal that the C-H⋯N hydrogen bonds are predominantly electrostatic in nature, whereas the C-H⋯P/As/Sb interactions exhibit a more balanced interplay of attractive contributions, with dispersion becoming increasingly important for heavier halogens and pnictogens. By extending the analysis as a function of the C⋯Y distance, we find that the C-H⋯N hydrogen bonds remain red-shifting and dominated by electrostatic interactions over the entire distance range, while the C-H⋯P/As/Sb interactions exhibit induction-driven blue shifts at short separations and dispersion-dominated red shifts at larger distances.