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 | ||
| χbb − χcc / 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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