The most stable complexes of mono- and dihydrated phenol

The most stable complexes of mono- and dihydrated phenol 

respectively. Besides, their IR intensities increase by 4 and 44 kmmoR whereas the Raman activity decreases by 7 A amu for vj and increases by 15 A amu for V3. Therefore, we may conclude that the hydrogen bond donation of phenol to the water molecule in the global minimum energy PhOH-iui-l structure has the following effects. It decreases the phenolic OH stretching vibration and breaks the order of the OH frequencies of the isolated phenol and water deduced in equation 40 in such a way that the phenolic 

Ph0H(H20) AEnergyHF AEnergyMP2(ip) ZPVE A Enthalpy A Entropy 

OH stretching vibration is characterized by a lower wavenumber than vj (equation 41), 

Compared with PhOH-wi-1, the symmetric vj and asymmetric V3 vibrations in PhOH-w -2 are red shifted by 13 and 18 cm while the phenol voe stretching vibration is downshifted by only 4 cm. Therefore, the stretching IR pattern of PhOH-Wi-2 appears to be that given in equation 42 

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