Table D.2
Overtone and combination bands of solid methanol and its isotopologues at 10 K, comparing experimentally observed band positions with anharmonic calculated values presented in this work.
| Isotopologue | νexp [cm−1] | λexp [µm] | νcalc [cm−1] | ∆ [cm−1] | Ianh [km mol−1] | Assignment |
|---|---|---|---|---|---|---|
| CH3OH | ||||||
| 2593 | 3.86 | 2615 | −22 | 0.18 | ρ(CH3) + δs(CH3) umbrella | |
| 2528 | 3.96 | 2554 | −26 | 0.17 | δ(CH3) scissor + [ν(CO) + δ(OH) + δ(CH3)] | |
| 2442 | 4.10 | 2393 | +49 | 0.63 | δ(OH) + [ν(CO) + δ(OH) + δ(CH3)] | |
| 2234 | 4.48 | 2227 | +7 | 0.02 | ρ(CH3) + [ν(CO) + δ(OH) + δ(CH3)] | |
| 2042 | 4.90 | 2042 | +0 | 1.51 | 2ν(CO) | |
| CH3OD | ||||||
| 2180 | 4.59 | 2190 | −10 | 0.15 | ρ(CH3) + ν(CO) | |
| 2034 | 4.92 | 2043 | −9 | 1.94 | 2ν(CO) | |
| 1904 | 5.25 | 1887 | +17 | 0.15 | ν(CO) + δ(OD) | |
| CH2DOH | ||||||
| 2570 | 3.89 | 2579 | −9 | 0.16 | δ(OH) + ρ(CH2) | |
| 2509 | 3.99 | 2480 | +29 | 0.63 | 2δ(OH) | |
| 2368 | 4.22 | 2410 | −42 | 0.15 | ν(CO) + ω(CH2) | |
| 2051 | 4.88 | 2061 | −10 | 1.17 | 2ν(CO) | |
| 1947 | 5.14 | 1924 | +23 | 0.67 | ν(CO) + δ(CD) | |
| CHD2OH | ||||||
| 2592 | 3.86 | 2629 | −37 | 0.48 | δ(OH) + δs(CHD2) umbrella | |
| 1970 | 5.08 | 1990 | −20 | 0.22 | ν(CO) + ρas(CD2) | |
| CD3OH | ||||||
| 2139 | 4.68 | 2141 | −2 | 1.82 | δ(OH) + ρ(CD3) | |
| 2009 | 4.98 | 2016 | −7 | 0.48 | ρas(CD3) + δs(CD3) umbrella | |
| 1958 | 5.11 | 1960 | −2 | 0.97 | 2ν(CO) | |
| CD3OD | ||||||
| 2156 | 4.64 | 2151 | +5 | 1.52 | δ(CD3) scissor + δas(CD3) | |
| 2012 | 4.97 | 2017 | −5 | 0.37 | ν(CO) + δ(OD) | |
| 1936 | 5.17 | 1950 | −14 | 0.79 | 2ν(CO) | |
Notes. Experimental band positions are listed in cm−1 and μm. For each observed feature, the dominant contributing transition from our anharmonic calculations is reported, together with its calculated frequency (νcalc), absolute deviation from experiment (∆ = νexp − νcalc), and anharmonic infrared intensity (Ianh), as well as the corresponding mode assignment. Because this spectral region is strongly anharmonic and heavily mixed, additional weaker overtone and combination contributions are likely present but are not discussed further in this work.
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