Abstract

The dataset includes numerical data from computational simulations and free-jet absorption millimeter-wave spectroscopy measurements, carried out to determine the methyl internal rotation barrier of 2'-aminoacetophenone and acetophenone. The following information is provided: (i) quantum mechanical calculations at the MP2/aug-cc-pVTZ and the B3LYP-D3(BJ)/Def2-TZVP level for both the 2'-aminoacetophenone and acetophenone molecules (ii) input and output files for the fitting of the experimental rotational transition lines of 2'-aminoacetophenone performed with the XIAM code.