Abstract

The dataset includes numerical data from computational simulations on the four conformational isomers of 2'-hydroxyacetophenone (syn/syn, anti/syn, syn/anti, anti/anti) molecule carried out to determine their structure, relative energy and spectroscopic parameters. Moreover, the internal rotation barrier is also investigated for the global minimum (syn/syn). The following information is provided: (i) quantum mechanical calculations at the B3LYP-D3(BJ)/Def2-TZVP level for the four conformers of 2'-hydroxyacetophenone, (ii) quantum mechanical calculations at the MP2/aug-cc-pVTZ level for the most stable conformer of 2'-hydroxyacetophenone.