Table 8.

Band assignments in NIR spectra of CH₃CD₂OD based on GVPT2//B2PLYP-GD3BJ/def2-TZVP//CPCM calculations. Band numbering corresponds to that presented Figure 6C.

Peak Number	νCalc	Assignment (Major Contribution)
1	8781	3νas’CH3
2	8722	νsCH3 + νasCH3 + νas’CH3
3	8666	2νsCH3 + νasCH3, 2νsCH3 + νas’CH3
4	7802	3νOD
5	7257	[δasCH3, δas’CH3] + νsCH3 + νasCH3
6	6445	3νasCD2
7	6188	τCC + νasCH3 + νas’CH3
8	5943	2νasCH3, νasCH3 + νas’CH3
9	5890	2[δas’CH3, δasCH3] + νas’CH3, 2νas’CH3
10	5845	νsCH3 + νasCH3
11	5728	2δsCH3 + νasCH3
12	5288	2νOD
13	5182	νasCD2 + νas’CH3
14	5120	νasCD2 + νsCH3
15	5097	νsCD2 + νasCH3
16	5046	τCC + 2[δasCH3,δas’CH3]
17	4796	δoopCOD + 2[δas’CH3,δasCH3]
18	4434	τCC + [δwaggCD2,νCC] + νas’CH3
19	4372	δsCH3 +νasCH3, δsCH3 +νas’CH3
20	4341	2νasCD2
21	4289	τCC + δscissCD2 + [δscissCD2,νCO]
22	4233	νsCD2 + νasCD2
23	4190	2νsCD2, [δwaggCD2, νCC] + νasCH3
24	4149	[δscissCD2, νCO] + νasCH3, [δscissCD2, νCO] +νas’CH3
25	4113	δrockCH3 + νas’CH3
26	4089	[δscissCD2, νCO] + νsCH3
27	4056	δrockCH3 + νsCH3