Table 3.

Comparison of theoretical frequencies of associate-complex MEA-10H₂O with the experimental spectra (Figure 7 and Figure 8) and their attribution.

No.	Theoretical Frequency, cm−1	Intensity Con. UNITS	Infrared Band, CM−1	Attribution
1 *	27	0.8	-	δOH (H2O)
2	32	4.9	-	-“-
3	44	1.1	-	-“-
4	47	3.0	-	-“-
5	52	3.9	-	-“-
1	858 + 865	293	867 m *	H2O⋯H2O⋯H2O
2	947	166	946 m	H2O⋯H2O⋯NH2
3	1027	230	1024 m	NH2⋯ H2O + OH⋯OH2
4	1080	110	1075 m	H2O ⋯H2O⋯H2O⋯NH2
5	1147	14	1169 m	δNH2 + OH⋯OH2
6	1268	56	1250 m	δNH2-CH2
7	1352	12	1358 m	δCH2
8	1456	112	1458 m	δCH2
9	1618	252	1605 m	H2O⋯H2O⋯H2O
10	1653	78	1650	NH2⋯H2O

* The first five theoretical frequencies have positive values, i.e., they are not “imaginary”, which confirms the presence of the molecule (the associate complex MEA-10H₂O) in the energy global minimum.