Table 1.
Molecular constants of the two new isomers of CNACY (A reduction and Ir representation).
| 3-CNACY | 4-CNACY | |||||||
|---|---|---|---|---|---|---|---|---|
| Parameter | TMC-1 | Lab | Merged fit a | Theory b | TMC-1 | Lab | Merged fit a | Theory b |
| A (MHz) | 1474.4029(20)c | 1474.40280(34) | 1474.40292(36) | 1476.8 | 1450.8034 d | 1450.8034(33) | 1450.7961(35) | 1451.8 |
| B (MHz) | 609.37691(30) | 609.37983(11) | 609.379261(10) | 608.9 | 565.36739(86) | 565.36840(15) | 565.36786(17) | 565.6 |
| C (MHz) | 431.251925(73) | 431.251739(98) | 431.251541(45) | 431.1 | 406.89695(12) | 406.89635(17) | 406.89630(11) | 407.0 |
| χaa (MHz) | – | −3.7702(45) | −3.7703(54) | −4.04 | – | −4.1782(80) | −4.1770(86) | −4.43 |
| χbb (MHz) | – | 1.7793(49) | 1.7793(59) | 1.93 | – | 2.275(10) | 2.274(11) | 2.47 |
| ΔJ (Hz) | 4.38(10) | 6.80(33) | 5.137(54) | 4.87 | 3.218(40) | 3.90(24) | 3.017(47) | 3.05 |
| ΔJK (Hz) | 36.4(26) | 29.2(60) | 27.0(14) | 27.14 | [31.80] | [31.80] | 28.7(29) | 31.80 |
| ΔK (Hz) | [8.26]e | [8.26] | [8.26] | 8.26 | [7.48] | [7.48] | [7.48] | 7.48 |
| δJ (Hz) | 1.183(56) | 1.75(18) | 1.632(27) | 1.55 | [0.91] | [0.91] | [0.91] | 0.91 |
| δK (Hz) | 26.5(14) | 24.69 | 25.5(11) | 24.69 | [22.36] | [22.36] | [22.36] | 22.36 |
| μa, μb (D) | 5.1, 1.1 | 5.3, 0.1 | ||||||
| Ntf, Nlg | 194,135 | 572, 333 | 766,468 | 66, 37 | 488, 246 | 554, 283 | ||
| Jmax, Ka, max | 44, 9 | 20, 6 | 44, 9 | 43, 3 | 21, 6 | 43, 6 | ||
| σh, σwi | 13.4, 1.1 | 11.3, 0.9 | 14.2, 1.1 | 11.6, 0.7 | 15.9, 1.0 | 17.2, 1.1 | ||
Notes.(a)Fit including the rotational transitions observed in the laboratory experiments and those from TMC-1 with QUIJOTE. (b)B3LYP/6-311++G(d,p) level of theory for the ground state. (c)The uncertainties (in parentheses) are in units of the last significant digits. (d)Value kept fix to the laboratory fit. (e)Values in brackets were kept fix to the theoretical values. (f)Total number of rotational transitions. (g)Total number of independent frequencies. (h)Standard root mean square deviation of the fit in kHz. (i)Weighted root mean square deviation of the fit, unitless.
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