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. 2022 Oct 14;126(42):7709–7718. doi: 10.1021/acs.jpca.2c06322

Table 4. Three Largest Absolute Magnitude Coupling Coefficients of MULTIMODE Frequencies for gauche-Ethanol.

gauche-ethanol
MULTIMODE frequency coupling modes quanta coeff.
2880 CH2–sstr ν16 0.5852
CH3–sdef + CH3–adef″ ν12 + ν14 –0.4138
CH3–adef′ 13 0.2968
2923 CH3–adef″ 14 –0.5771
CH3–sstr ν17 –0.4987
CH3–adef′ 13 –0.3752
2931 CH2–astr ν18 –0.5134
CH3–adef′ + CH2–sdef ν13 + ν15 0.4367
CH3–adef″ + CH2–sdef ν14 + ν15 0.4249
2950 CH2–astr ν18 0.5068
CH2–sdef 15 –0.4341
CH3–adef″ + CH2–sdef ν14 + ν15 0.4097
2959 CH2–sdef 15 –0.6244
CH3–astr′ ν19 –0.4643
CH2–astr ν18 –0.4046
2978 CH3–astr″ ν20 0.8087
CH3–adef″ + CH2–sdef ν14 + ν15 0.3754
CH3–astr′ ν19 –0.2759
2979 CH2–sdef 15 0.5336
CH3–astr′ ν19 –0.5294
CH3–adef″ + CH2–sdef ν14 + ν15 0.3885