Table 2.

Band assignments in NIR spectra of CH₃CH₂OH based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. Band numbering corresponds to that presented in Figure 5A.

Peak Number	ν Exp	ν Calc	Assignment (Major Contribution)
1	8718.0	8739	2νasCH2 + νasCH3
2	8430.0	8526	3νasCH2
3	8329.0	8416	3νsCH2
4	8131.0	8329	2νsCH2 + νasCH2
5	7400–7300	7400–7300	δsCH3 + νasCH3 + νas’CH3 [δas’CH3, δasCH3] + νasCH3 + νas’CH3 δscissCH2 + νasCH2 + νas’CH3 [δrockCH2, δrockCH3] + νasCH2 + νOH
6	7300–7200	7300–7200	δtwistCH2 + νasCH3 + νas’CH3 δsCH3 + νsCH3 + νas’CH3 [δasCH3, δas’CH3] + νsCH3 + νasCH3 [δasCH3, δas’CH3] + νsCH3 + νas’CH3
7	7099.0	7125	2νOH
8	6610.0	6609	νsCH3 + νOH
9	6565.0	6540	2δasCH3 + νOH
10	6520.4	6513	νsCH2 + νOH
11	6331.0	6314	2δtwistCH2 + νOH
12	6271.8	6275	δipCOH + δwaggCH2 + νOH
13	6193.0	6178	[τCC, δoopCOH] + νasCH3 + νas’CH3
14	6063.0	6085	2δipCOH + νOH
15	6051.0	6021	[νCC, δipCOH] + δtwistCH2 + νOH
16	5936.0	5948	2νas’CH3, νasCH3 + νas’CH3
17	5886.1	5889	2δas’CH3 + νOH
18	5809.0	5846	[δasCH3, δas’CH3] + δscissCH2 + νasCH2
19	5765.7	5790	2νasCH2
20	5665.1	5681	2νsCH2; 2νsCH3 + δsCH3
21	5634.0	5632	δipCOH + δwaggCH2 + νsCH3
22	5287.6	5277	δipOH + δCCO +νOH
23	5111.0	5128	δscissCH2+ νOH
24	5071.0	5118	[δasCH3, δas’CH3] + νOH
25	5013.8	5029	[δwaggCH2, δsCH3] + νOH
26	4996.2
27	4954.2	4979	[δtwistCH2, δipCOH, δwaggCH2] + νOH
28	4873.0	4868	δipCOH + νOH
29	4724.3	4763	δsCH3 + 2[δasCH3, δas’CH3]
30	4677.0	4726	[νCO, δrock’CH3] + νOH
31	4582.9	4648	[δoopCOH, τCC] + δas’CH3 + νsCH3
32	4454.0	4450	3δscissCH2
33	4409.0	4396	δscissCH2 + νasCH2
34	4394.8	4366	δsCH3 + νas’CH3
35	4333.5	4331	[δoopCOH, τCC] + νOH
36	4232.6	4269	δtwistCH2 + νas’CH3
37	4162.0	4177	δipCOH + νsCH2
38	4131.7	4137	δtwistCH2 + νsCH2
39	4057.4	4020	[δrockCH2, δrockCH3] + νsCH2
40	4024.0	3997	[νCO, δrock’CH3] + νasCH2