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

Table 1

Selected CP-corrected N–H and C–H distance variations and H⋯N distances, in pm, calculated for each molecular cluster, as a function of oligomer type and DFT. Atom and cluster nomenclature according to Figure 1.

	N–H⋯N interaction							C–H⋯N interaction
	O2a	O3a	O3b	O3c	O4a	O4b		O2b	O3c	O4b
	PW91PW
ΔN(4A)–H	0.7	1.2	0.6	—	1.0	0.7	ΔC(2C)–H	—	—
			0.6	—	0.7	0.7
N(4A)–H⋯N(4B/4D)	219.1	213.2	228.5	—	224.0	228.3	C(2C)–H⋯N(A)	—	—	297.6
			228.9	—	226.5	227.3
N(4C)–H⋯N(4A)		211.6			210.0
	B3LYP
ΔN(4A)–H	0.5	0.8	0.4	—	0.6	—	ΔC(2C)–H	—	—	—
			0.3	—	0.5	—
N(4A)–H⋯N(4B/4D)	229.9	223.5	239.8	—	232.3	—	C(2C)–H⋯N(A)	—	—	—
			239.6	—	232.3	—
N(4C)–H⋯N(4A)		221.6			218.7
	mPW1PW
ΔN(4A)–H	0.7	1.0	0.5	—	0.8	0.6	ΔC(2C)–H	—	—
			0.5	—	0.6	0.5
N(4A)–H⋯N(4B/4D)	225.4	219.8	236.6	—	229.0	237.6	C(2C)–H⋯N(A)	—	—	340.7
			235.3	—	235.6	235.5
N(4C)–H⋯N(4A)		217.9			217.2
	B971
ΔN(4A)–H	0.6	0.9	0.5	—	0.7	0.5	ΔC(2C)–H	−0.4	—	−0.4
			0.5	—	0.6	0.5
N(4A)–H⋯N(4B/4D)	226.7	219.5	233.4	—	228.5	233.8	C(2C)–H⋯N(A)	291.3	—	291.9
			233.8	—	231.0	232.4
N(4C)–H⋯N(4A)		218.0			215.9
	B97D
ΔN(4A)–H	0.7	1.0	0.4	0.6	0.7	0.5	ΔC(2C)–H	−0.5	−0.5	−0.6
			0.4		0.5	0.5
N(4A)–H⋯N(4B/4D)	218.4	211.9	227.9	221.2	217.4	225.3	C(2C)–H⋯N(A)	266.2	258.3	256.5
			234.0		222.6	226.4
N(4C)–H⋯N(4A)		210.1			210.6
	wB97XD
ΔN(4A)–H	0.7	1.0	0.6	0.7	0.8	0.6	ΔC(2C)–H	−0.3	−0.4	−0.4
		0.0	0.6		0.6	0.6
N(4A)–H⋯N(4B/4D)	217.9	210.6	223.9	216.7	215.6	222.2	C(2C)–H⋯N(A)	268.5	254.8	252.7
			225.0		223.3	221.3
N(4C)–H⋯N(4A)		210.0			214.0