Abstract
The IR spectrum of the most stable diformate anion was calculated at the MP2/6-311++G(3df, 3pd), RHF/6-311++G**, and B3PW91/6-311++G** levels. The internal coordinates were defined for the diformate anion and used in potential energy distribution (PED) analysis. The PED analysis of the theoretical spectra form the basis for elucidation of the future matrix isolation IR spectra.
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