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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 (ν21ν13) and aminoacetonitrile (ν18ν11). ν21 and ν18 are the respective upper states. (c)Parameter fixed at the value obtained for aminoacetonitrile (Degli Esposti et al. 2017).

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