Infrared Optical Constants and Computational Studies of Neat Liquid 𝑛-Butylethylether

Table 1

Relative B2PLYP/N07D energies Δ𝐸, relative B2PLYP/N07D energies with zero-point correction Δ𝐸_ZPE, relative free Gibbs energies (298.15 K), and abundances of NBEE conformers.

Conformer	Δ𝐸 (kcal/mol)	Δ𝐸ZPE (kcal/mol)	Δ𝐺 (kcal/mol)	Symmetry	Rel. abundance (%)
TG−T T	0	0	0	C1	38.8
TG+G+ T	0.80	0.70	0.63	C1	13.4
TTT T	0.08	0.29	0.23	Cs	13.1
TTG− T	1.04	1.16	1.04	C1	6.7
TG−G+ T	1.72	1.45	1.33	C1	4.1
TG−T G+	1.60	1.57	1.38	C1	3.8
TG−T G−	1.61	1.57	1.41	C1	3.6
G+G+T G−	1.70	1.62	1.42	C1	3.5
G+TT T	1.68	1.83	1.56	C1	2.8
G+TT G−	1.68	1.87	1.68	C1	2.3
TG+G+ G−	2.37	2.26	1.95	C1	1.4
TG+G+ G+	2.41	2.29	2.12	C1	1.1
G−G−G− T	2.41	2.29	2.24	C1	0.9
G−TG+ T	2.73	2.80	2.38	C1	0.7
G−TG− G+	2.69	2.74	2.37	C1	0.7
TG−G+ G+	3.34	3.00	2.51	C1	0.6
TTG− G+	2.65	2.77	2.47	C1	0.6
TTG− G−	2.59	2.73	2.63	C1	0.5
TG−G+ G−	3.28	2.95	2.68	C1	0.4
G−G−G+ T	3.32	3.00	2.89	C1	0.3
G+G+T G+	3.10	2.99	2.91	C1	0.3
G+TT G+	3.07	3.19	3.11	C1	0.2
G−G−G− G−	3.90	3.70	3.39	C1	0.1
G−G−G+ G−	4.70	4.37	4.18	C1	0.0
G−TG+ G−	4.07	4.11	4.00	C1	0.0
G−TG− G−	4.05	4.12	3.97	C1	0.0