Table A.5.
Molecular constants of the 1-CNACY and 5-CNACY isomers derived in this work (A-reduction and Ir representation) from laboratory and TMC-1 data.
| Parameter | 1-CNACY | 5-CNACY |
|---|---|---|
| A (MHz) | 1272.173502(156) a | 1246.694751(200) |
| B (MHz) | 647.283136(54) | 690.139778(80) |
| C (MHz) | 429.0607823(237) | 444.298121(41) |
| χaa (MHz) | -4.12679(292) | -3.43685(296) |
| χbb (MHz) | 2.2156(36) | 1.5302(35) |
| χab (MHz) | – | -2.75(137) |
| ΔJ (Hz) | 4.271(63) | 8.94(43) |
| ΔJK (Hz) | 64.73(72) | 0.0219(37) |
| ΔK (Hz) | [-30.03] b | [-1.96] |
| δJ (Hz) | 1.2044(307) | 3.375(214) |
| δK (Hz) | 36.06(47) | 0.02977(114) |
| Ntc, Nld | 565, 392 | 654,444 |
| Jmax, Ka, max | 46, 9 | 42, 9 |
| σe, σwf | 7.9, 0.76 | 9.6, 0.9 |
Notes.aThe uncertainties (in parentheses) are in units of the last significant digits. bValues in brackets have been kept fix to the theoretical values calculated at B3LYP/6-311++G(d,p) level of theory. cTotal number of rotational transitions. dTotal number of independent frequencies. eStandard root mean square deviation of the fit in kHz. fWeighted root mean square deviation of the fit, unitless.
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