Nonafluoro-tert-butyl alcohol (NFTBA) is an alcohol being used in medicine and for the analysis of physiochemical and biological properties. Quantum chemical calculations on NFTBA were carried out using cluster computers from the Texas Advanced Computing Center (TACC) at Austin, TX. We scanned the C–C–O–H dihedral angle for 36 steps with each step at 10 degrees at the B3LYP/aug-cc-pVTZ level in order to identify the stable conformations and the energy barriers. The geometry of nonafluoro-tert-butyl was studied using MP2 and B3LYP Density Functional Theory (DFT) with an aug-cc- pVTZ basis set. The calculated rotational constants and dipole moments were used to help interpretation of the experimental study of nonafluoro-tert-butyl alcohol using microwave spectroscopy. We anticipate that large amplitude motions would occur on the alcohol group which may further perturb its rotational spectrum. The measured spectrum shows a very strong intensity of rotational transitions
