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Table 1

Spectroscopic data sets for excited vibrational states of CH2CHCN acquired in this work.

Excited state E vib a ΔE b N fitted c N unfitted d σ fit e σ rms f J range Ka range Frequency rangeg
(cm-1) (cm-1) (MHz) (GHz)

ν10 560.5 0 2135h 55 0.324 1.446 2–99 0–22 37.0–1893.4
ν11ν15 562.9 2.391494(5) 1837h 136 0.382 1.872 3–100 0–20 39.0–1783.5
15 663.5 0 1329i 52 0.265 1.980 1–70 0–17 18.6–1191.3
ν14 681.8 18.31812(2) 1287i 53 0.228 1.467 5–70 0–18 58.3–1891.1
11 686.6 23.16415(3) 1250i 81 0.309 2.329 2–69 0–17 28.0–1196.5
ν10ν11 787.5 0 842j 3 0.137 1.289 3–68 0–12 37.1–639.3
11ν15 793.9 6.44502(3) 860j 7 0.164 1.551 3–69 0–12 37.3–640.0
ν9 869.0 373 7 0.167 1.665 1–63 0–7 18.5–570.3
4ν11 916.7 225 17 0.250 2.496 3–43 0–5 37.4–410.9

Notes.

(a)

Estimated vibrational energy (see text in Sect. 3.2).

(b)

Energy difference relative to the lowest level in the relevant polyad obtained from the perturbation analysis.

(c)

The number of distinct frequency fitted lines.

(d)

The number of confidently assigned lines rejected from the fit at the 10σ cutoff criterion.

(e)

Deviation of fit for the vibrational subset.

(f)

Unitless deviation of fit for the vibrational subset.

(g)

Frequency coverage of transitions in the data set.

(h,i,j)

Transitions fitted jointly in a single fit accounting for interstate perturbations.

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