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 C₍₂₎–H molecular groups. Cluster nomenclature according to Figure 1.

M	Mode^a	O2a		O2b		O3a	O3b	O3c	O4a	O4b
		Unit A	Unit B	Unit A	Unit C	Unit A
3457	𝜈 asNH2	−41	3	2	−6	−36	−73	−32	−115	−91
3358	𝜈 sNH2	−87	2	2	−6	−130	−69	−81	−112	−87
1665	𝛿NH2	33	−4	0	0	36	47	31	53	49
1250	tNH2	21	0	1	12	26	30	14	44	33
858	𝜔NH2	57	16	5	10	71	66	48	76	71
308	𝜏NH2	139	19	−3	−1	219	250	127	314	273
2845	𝜈 C(2)–H	−16	20	6	68	−3	−25	−8	−16	−22
1370	𝛽C(2)–H	0	1	1	4	3	−2	−2	4	−2
1353	𝛾C(2)–H	3	2	2	25	3	1	3	3	3

^a𝜈 = stretching, 𝛿 = deformation, t = twisting, 𝜔 = wagging, 𝜏 = torsion, 𝛽 = in-plane deformation and 𝛾 = out-of-plane deformation.