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Vibrational frequencies and normal coordinates were computed at the B3LYP/6-31G* level of theory at the CASSCF/6-31G* 10e/10o groundstate geometry. Generally, DFT frequencies compare very well with experimental data. In the present case, however, the force field was evaluated at the CASSCF/6-31G* 10e/10o equilibrium geometry since B3LYP/6-31G* geometry is less satisfactory. This resulted in generally less reliable vibrational frequencies compared to the CASSCF set discussed in the text.
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