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

Table 2

Definitions of internal coordinates for NBEE molecule.

Coord.	Definition	Description
1	O1–C2 stretch.	C–O stretch.
2	O1–C5 stretch.	C–O stretch.
3	C2–H3 stretch.	C(H2)–H stretch.
4	C2–H4 stretch.	C(H2)–H stretch.
5	C2–C18 stretch.	C–C stretch.
6	C5–H6 stretch.	C(H2)–H stretch.
7	C5–H7 stretch.	C(H2)–H stretch.
8	C5–C8 stretch.	C–C stretch.
9	C8–H9 stretch.	C(H2)–H stretch.
10	C8–H10 stretch.	C(H2)–H stretch.
11	C8–C11 stretch.	C–C stretch.
12	C11–H12 stretch.	C(H2)–H stretch.
13	C11–H13 stretch.	C(H2)–H stretch.
14	C11–C14 stretch.	C–C stretch.
15	C14–H15 stretch.	C(H3)–H stretch.
16	C14–H16 stretch.	C(H3)–H stretch.
17	C14–H17 stretch.	C(H3)–H stretch.
18	C18–H19 stretch.	C(H3)–H stretch.
19	C18–H20 stretch.	C(H3)–H stretch.
20	C18–H21 stretch.	C(H3)–H stretch.
21	C(18)H3 sym. def.	CH3 sym. def.
22	C(18)H3 asym. def.	CH3 asym. def.
23	C(18)H3 asym. def.'	CH3 asym. def.'
24	C(18)H3 rock.	CH3 rock.
25	CH3rock.'	CH3rock.'
26	C(14)H3 sym. def.	CH3 sym. def.
27	C(14)H3 asym. def.	CH3 asym. def.
28	C(14)H3 asym. def.'	CH3 asym. def.'
29	C(14)H3 rock.	CH3 rock.
30	C(14)H3 rock.'	CH3 rock.'
31	C(2)H2 sciss.	CH2 sciss.
32	C(2)H2 sciss.	CH2 sciss.
33	C(2)H2 rock.	CH2 rock.
34	C(2)H2 wagg.	CH2 wagg.
35	C(2)H2 twist.	CH2 twist.
36	C(5)H2 sciss.	CH2 sciss.
37	C(5)H2 sciss.	CH2 sciss.
38	C(5)H2 rock.	CH2 rock.
39	C(5)H2 wagg.	CH2 wagg.
40	C(5)H2 twist.	CH2 twist.
41	C(8)H2 sciss.	CH2 sciss.
42	C(8)H2 sciss.	CH2 sciss.
43	C(8)H2 rock.	CH2 rock.
44	C(8)H2 wagg.	CH2 wagg.
45	C(8)H2 twist.	CH2 twist.
46	C(11)H2 sciss.	CH2 sciss.
47	C(11)H2 sciss.	CH2 sciss.
48	C(11)H2 rock.	CH2 rock.
49	C(11)H2 wagg.	CH2 wagg.
50	C(11)H2 twist.	CH2 twist.
51	C2–C8 tors.	C–C tors.
52	C2–O1 tors	C–O tors
53	C5–O1 tors	C–O tors
54	C5–C8 tors.	C–C tors.
55	C8–C11 tors.	C–C tors.
56	C11–C14 tors.	C–C tors.
57	C2–O1–C5 bend.	C–O–C bend.