Adiabatic ionization potential and electron affinity of formaldehyde

The adiabatic ionization potential and electron affinity for CH2O have been calculated using high levels of ab initio molecular orbital theory. Harmonic vibrational frequencies and zero-point energies also have been predicted. At the CCSD(T)/6-311++G(3df,3pd) level of theory, the adiabatic ionization potential is calculated as 10.82 eV as compared to the experimental literature value of 10.8887±0.0030 eV. The electron affinity is calculated to be −0.96 eV, compared to the experimental literature value of −0.65±0.05 eV.