Table A.1
Molecular parameters for the Z and E isomer obtained from the XIAM analysis performed on the isolated non-overlapped rotational transitions.
| Parameters | Z isomer | E isomer |
|---|---|---|
| A / MHz | 9812.1817(25)a | 9781.901(11) |
| B / MHz | 4168.29145(24) | 4189.37174(75) |
| C / MHz | 2975.10391(31) | 2983.1566(15) |
| ΔJ / kHz | 0.77314(29) | 0.76878(52) |
| ΔJK / kHz | 15.6681(15) | 15.0022(37) |
| ΔK / kHz | -5.873(28) | -5.920(56) |
| δJ / kHz | 0.25747(13) | 0.25119(22) |
| δK / kHz | 9.4476(51) | 8.979(11) |
| ΦJ / mHz | [0.356]b | [0.324] |
| ΦJK / Hz | 0.1507(47) | 0.17281(90) |
| ΦKJ / Hz | -0.333(16) | -0.4010(39) |
| ΦK / Hz | [0.191]b | [0.132]b |
| ϕJ / mHz | [0.180]b | [0.158]b |
| ϕJK / Hz | 0.0694(13) | 0.0566(22) |
| ϕK / Hz | 0.364(33) | [0.269]b |
| Dpi2− / MHz | 0.203(21) | 0.465(34) |
| V3 / cm−1 | 572.59(14) | 508.05(22) |
| F0 / MHz | [159.430]b | [159.930]b |
| Iαc/uÅ2 | [3.17]b | [3.16]b |
| ∠(i, a)c / ° | 57.818(50) | 61.682(97) |
| ∠(i, b)c / ° | 32.182(50) | 28.318(97) |
| ∠(i, c)c / ° | [90.00]d | [90.00]d |
| Jmin/Jmax | 2 / 46 | 24 / 46 |
 |
1 /16 | 0 / 25 |
| A N/E Ne | 192 /303 | 110 /149 |
| σfitf / MHz | 0.036 | 0.052 |
| σwg / Unitless | 1.054 | 1.594 |
Notes – (a)The numbers in parentheses are 1σ uncertainties in units of the last decimal digits. (b)Fixed to the calculated value, which is usually a preferred constraint against the zero or poorly determined value (Urban & Sarka 1990). (c)Derived parameter. (d)Fixed value due to Cs symmetry. (e)Number of A- and E-symmetry components in the fit.(f) Root mean square deviation of the fit. (g)Weighted deviation of the fit.
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