Table 1.
Spectroscopic constants of trans-propenethial (A-reduction, Ir-representation) in its ground vibrational state.
| This work | Prev. worka | Calc.b | |
|---|---|---|---|
| A0/MHz | 45777.0352(11) | 45777.041(29) | 45810 |
| B0/MHz | 2795.994637(69) | 2795.9768(14) | 2779 |
| C0/MHz | 2635.195276(73) | 2635.2206(15) | 2620 |
| ΔJ/kHz | 0.370108(38) | 0.379(5) | 0.352 |
| ΔJK/kHz | –7.07267(29) | –5.9(2) | –6.665 |
| ΔK/kHz | 400.787(46) | 368(6) | 375.591 |
| δJ/kHz | 0.0289467(50) | 0.02827(41) | 0.028 |
| δK/kHz | 2.6456(37) | 2.47(24) | 2.411 |
| ΦJ/mHz | 0.0696(61) | ... | 0.068 |
| ΦJK/Hz | –0.003711(36) | 0.09(5) | –0.001 |
| ΦKJ/Hz | –0.1200(22) | ... | –0.323 |
| ΦK/Hz | [6.388]c | ... | 6.388 |
| ϕJ/mHz | 0.0146(13) | ... | 0.015 |
| ϕJK/Hz | 0.00248(90) | –0.52(22) | 0.001 |
| ϕK/Hz | [0.579]c | ... | 0.579 |
| LKKJ/mHz | –0.2063(43) | ... | ... |
| |μa|/D | ... | 2.58(2) | 2.57 |
| |μb|/D | ... | 0.36(4) | 0.42 |
| |μc|/D | ... | 0.00 | 0.00 |
| Nd | 473 | 44 | ... |
| Jmax/Kmax | 73/21 | 38/3 | ... |
| σfite/kHz | 18 | ... | ... |
| σwf | 0.76 | ... | ... |
Notes. Numbers in parentheses are the parameter uncertainties in units of the last decimal digit. aGeorgiou & Kroto (1980). bCalculated at CCSD/cc-pVTZ level of theory. Equilibrium rotational constants are Ae = 46280 MHz, Be = 2793 MHz, and Ce = 2634 MHz. cFixed to the calculated value. dNumber of distinct frequency lines. eRoot mean square deviation of the fit. fUnitless (weighted) deviation of the fit.
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