Table 2
Spectroscopic constants determined for the Ta and Ts isomers of allylimine.
| Ta-allylimine | Ts-allylimine | ||||
|---|---|---|---|---|---|
| Constant | Unit | Experiment | ab initio(a) | Experiment | ab initio(a) |
| A | (MHz) | 45773.64504(81) | 45797.91440 | 43755.655(17) | 43766.134 |
| B | (MHz) | 4560.931313(62) | 4561.224130 | 4564.54014(68) | 4565.77443 |
| C | (MHz) | 4148.248522(60) | 4148.336622 | 4134.46273(64) | 4135.28507 |
| DJ | (kHz) | 0.909645(28) | 0.9054 | 0.95037(37) | 0.9472 |
| DJK | (kHz) | –7.53100(98) | –7.5174 | –7.589(12) | –7.4241 |
| DK | (kHz) | 296.804(27) | 286.9488 | 257.29(74) | 243.0085 |
| d1 | (kHz) | –0.107148(13) | –0.1094 | –0.114863(46) | –0.1182 |
| d2 | (kHz) | –0.0058627(15) | –0.0055 | –0.006237(31) | –0.0059 |
| HJ | (mHz) | 0.21719(b) | 0.21719 | 0.22243(b) | 0.22243 |
| HJK | (Hz) | –0.00604(44) | –0.00306 | –0.00723(54) | –0.0034 |
| HKJ | (Hz) | –0.2997(20) | –0.3809 | –0.196(15) | –0.299 |
| HK | (Hz) | 2.89(24) | 4.55 | 3.61474(b) | 3.61474 |
| h1 | (mHz) | 0.0667(43) | 0.0762 | 0.08093(b) | 0.08093 |
| h2 | (mHz) | 0.01095(b) | 0.01095 | 0.01087(b) | 0.01087 |
| h3 | (mHz) | 0.00157(b) | 0.00157 | 0.00152(b) | 0.00152 |
| χaa | (MHz) | 0.751(23) | 0.731 | –2.963(17) | –2.974 |
| χbb – χcc | (MHz) | –6.985(19) | –6.906 | –3.267(10) | –3.263 |
| No. of lines | 617 | 470 | |||
| σwrms | 1.03 | 1.00 | |||
| σrms | (kHz) | 103.8 | 64.2 | ||
Notes. Numbers in parentheses represent 1σ standard deviation in unit of the last digit. (a) Equilibrium constants at the CCSD(T)/CBS+CV level, vibrational corrections computed at the fc-CCSD(T)/cc-pVTZ level of theory. Quartic centrifugal distortion constants computed at the CCSD(T)/CBS+CV level. Sextic centrifugal distortion constants computed at the fc-CCSD(T)/pVTZ level of theory. Nuclear quadrupole coupling constants computed at ae–CCSD(T)/cc-pCVQZ level and including vibrational corrections at the ae-MP2/cc-pCVTZ level of theory. See Appendix A for a detailed account. (b) Fixed at the computed value.
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