The vibrational properties of formic acid as monomer and dimer: a DFT study

The vibrational wavenumbers and force constants were calculated for the formic acid as monomer, cyclic dimer and open dimer, using DFT techniques. The existing experimental data and assignments for the monomer and cyclic dimer were confirmed by the theoretical results. These data were subsequently used in the definition of scaled quantum mechanics force fields for the three chemical species.