Table 3
Comparison between selected spectroscopic constants of the three lowest vibrationally excited states of trans-propargylamine and trans-aminoacetonitrile.
| Propargylamine | Aminoacetonitrile | ||||||
|---|---|---|---|---|---|---|---|
| Present work | Degli Esposti et al. (2017) | ||||||
| v13 = 1 (A′) | v21 = 1 (A″) | v20 = 1 (A″) | v11 = 1 (A′) | v18 = 1 (A″) | v17 = 1 (A″) | ||
| αA / MHz | −15.84 | −119.67 | 51.165 | −33.14 | −119.83 | 102.785 | |
| αB / MHz | −13.948 | −7.761 | −2.868 | −15.423 | −8.351 | −3.175 | |
| αC / MHz | −5.221 | −3.519 | −5.024 | −5.907 | −3.760 | −5.685 | |
| DJ / kHz | 2.66689(13)a | 2.693125(90) | 2.691875(43) | 3.048626(79) | 3.07047(14) | 3.07242(11) | |
| DJK / kHz | −49.4855(41) | −51.5737(38) | −51.8353(16) | −52.555(85) | −55.690(85) | −55.0291(22) | |
| DK / kHz | 650.1(10) | 847.29(40) | 738.53(27) | 649.87(15) | 779.29(23) | 695.85(19) | |
| d1 / kHz | −0.612076(27) | −0.615077(74) | −0.612384(32) | −0.674571(61) | −0.675957(75) | −0.672041(62) | |
| d2 / kHz | −0.032100(18) | −0.028371(17) | −0.025814 | −0.0336185(89) | −0.029711(16) | −0.026762(13) | |
| ΔEb / cm−1 | 29.3992(2) | 34.3173(2) | |||||
| Ga / MHz | 18734.3(51) | 16401.4(46) | |||||
 / kHz |
33.0c | 33.0(27) | |||||
 / kHz |
−0.03563(88) | −0.03308(54) | |||||
Notes. (a) The quantities in parentheses are standarderrors (1σ) in units of the last quoted digit of the value of the constant. (b) Vibrational energy difference between the resonantstates of propargylamine (ν21 − ν13) and aminoacetonitrile (ν18 − ν11). ν21 and ν18 are the respective upper states. (c)Parameter fixed at the value obtained for aminoacetonitrile (Degli Esposti et al. 2017).