Experimental and theoretical IR, R, and INS spectra of 2,2,4,4-tetramethyl-3-t-butyl-pentane-3-ol

2,2,4,4-Tetramethyl-3-t-butyl-pentane-3-ol is the only known compound with a free OH group not engaged in an OHO hydrogen bond. Its geometry was optimized and IR, R, and INS vibrational spectra of it were calculated using different methods and levels of theory. The theoretical and experimental spectra were compared. Calculation of deuterated spectra was used to analyze the in-plane and out-of-plane vibrations of the OH group and it showed very strong coupling of the protonic vibrations with other vibrations of the investigated compound.