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Table 1

Ground-state spectroscopic constants of trans-propargylamine (present work) compared with those of trans-aminoacetonitrile (Motoki et al. 2013).

Propargylamine Aminoacetonitrile


Exp.a Calc.b Exp.a
A / MHz 29620.00982(75) 29703.79 30246.4887(10)
B / MHz 4595.148971(82) 4591.69 4761.06255(14)
C / MHz 4160.603697(80) 4159.02 4310.74857(14)
         
DJ / kHz 2.687971(35) 2.843 3.06687(11)
DJK / kHz −51.85929(89) −56.42 −55.2946(14)
DK / kHz 749.271(20) 781.9 714.0755(78)
d1 / kHz −0.612607(14) −0.652 −0.673533(41)
d2 / kHz −0.0287747(86) −0.0284 −0.0299382(96)
         
HJ / Hz 0.0078933(46) 0.0099 0.009535(30)
HJK / Hz −0.11743(15) −0.151 −0.12406(51)
HKJ / Hz −2.4057(37) −2.82 −2.7126(81)
HK / Hz 57.15(20) 65.58 53.229(19)
h1 / mHz 3.2324(23) 4.05 3.872(15)
h2 / mHz 0.4164(16) 0.482 0.4749(62)
h3 / mHz 0.0567(11) 0.058 0.0523(21)
         
LKJ / mHz −0.00950(42) −0.0054(13)
LKKJ / mHz 0.1325(41) 0.186(16)
LK / mHz −4.28(59) −4.405(18)
χaa / MHz −3.0146(29) −3.11606
χbbχcc / MHz −0.1519(66) −0.09114
μa / D 0.612
μb / D 0.394
No. linesd 306
/ kHz 29.4
σfit 0.783

Notes. (a) The quantities in parentheses are standarderrors (1σ) in units of the last quoted digit. (b)Rotational, quadrupole-coupling constants, and dipole moment components: best-estimated equilibrium parameters augmented by vibrational corrections at the B2PLYP-D3BJ/aug-cc-pVTZ level. Quartic and sextic centrifugal-distortion constants from the hybrid CC/DFT force field. See text. (c)From Cervellati et al. (1977). (d)Number of distinct line frequencies analyzed. (e)RMS error of residuals.

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