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Table A.2.
Spectroscopic constants of cis-propenethial (A-reduction, Ir-representation) calculated at CCSD/cc-pVTZ level of theory.
| Ae / MHz | 17948 | ΔJ / kHz | 1.677 | |
| Be / MHz | 3789 | ΔJK / kHz | –11.423 | |
| Ce / MHz | 3129 | ΔK / kHz | 66.107 | |
| δJ / kHz | 0.411 | |||
| A0 / MHz | 17920 | δK / kHz | 5.040 | |
| B0 / MHz | 3760 | |||
| C0 / MHz | 3112 | ΦJ / mHz | 0.430 | |
| ΦJK / Hz | 0.029 | |||
| |μa| / D | 2.09 | ΦKJ / Hz | –0.374 | |
| |μb| / D | 0.80 | ΦK / Hz | 1.354 | |
| |μc| / D | 0.00 | ϕJ / mHz | 0.268 | |
| ϕJK / mHz | 0.038 | |||
| ϕK / Hz | 0.372 |
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