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

Table 4

MIR and Raman band identification for liquid NBEE.

	𝜈exp(cm^−1)		𝜈calc; (cm^−1)	Vibrational modes contributions
	IR	Raman
1	2975.5	2975.7	3003	CH3 str. asym.
2	2961.5	2962.5	2991	CH3 str. asym.', CH2 str. asym.
3	2934.6	2934.1	2955	CH3 str. asym.', CH2 str. asym.
4	~2913	2913.4	2919	CH2 str. sym.
5	~2874	2873.4	2884	CH2 str. asym.
6	2864.4	2868.9	2861	CH2 str. asym.
7	2799.3	2799.2	—	—
8	1488.4	1487.0	1495	CH2 sciss., CH3 asym. def.'
9	1466.0	—	1469	CH3 asym. def.
9	1458.7	~1457	—	—
10	1412.5	—	1414	CH3 sym. def.
11	1376.3	—	1390	CH3 sym. def.
12	1333.5	—	1364	CH2 wagg.
13	1300.2	1299.0	1307	CH2 twist.
14	1262.2	~1257	1259	CH2 twist.
15	1231.4	1230.8	1237	CH2 twist.
16	1123.2	1119.9	1126	C–O stretch.
17	1099.0	1099.2	1100	CH3 rock., C–C stretch.
18	1067.9	~1066	1062	C–C stretch.
19	1026.5	1027.7	1028	C–C stretch.
20	972.4	~972	975	C–C stretch.
21	901.5	901.9	905	CH3 rock.
22	870.7	—	871	C–C stretch., CH3 rock.
23	826.7	~828	828	CH3rock.', CH2 rock.