Journal of Chemistry / 2013 / Article / Tab 2

Research Article

On the Relevance of Considering the Intermolecular Interactions on the Prediction of the Vibrational Spectra of Isopropylamine

Table 2

CP-corrected vibrational frequency shifts predicted with B97D functional for the NH2 and –H molecular groups. Cluster nomenclature according to Figure 1.

M ModeaO2aO2bO3aO3bO3cO4aO4b
Unit AUnit BUnit AUnit CUnit A

3457 asNH2−4132−6−36−73−32−115−91
3358 sNH2−8722−6−130−69−81−112−87
1665 NH233−4003647315349
1250tNH22101122630144433
858 NH257165107166487671
308 NH213919−3−1219250127314273
2845 –H−1620668−3−25−8−16−22
1370 –H01143−2−24−2
1353 –H3222531333

= stretching, = deformation, t = twisting, = wagging, = torsion, = in-plane deformation and = out-of-plane deformation.

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