Table A.2
Experimental spectroscopic parameters for the effective single-state fit of Z- and E-AHA (A-Reduction, Ir-Representation for the Z-conformer).
| Parameters | A-state Z-AHA (DR) | E-state Z-AHA | A-state E-AHA (DR) | E-state E-AHA |
|---|---|---|---|---|
| A(a) (MHz) | 10642.6892 (20)(g) | 10620.1971 (26) | 8951.5051 (76) | 8951.5117 (64) |
| B (MHz) | 4106.2972 (11) | 4105.57897 (66) | 4320.66789 (24) | 4320.07207 (27) |
| C (MHz) | 3024.20072 (88) | 3024.2183 (10) | 3022.79298 (19) | 3022.78986 (27) |
| |μa|, |μb|, |μc|(b) (D) | Yes/Yes/No | Yes/Yes/No | Yes/Yes/No | Yes/Yes/No |
| ∆J (kHz) | 0.645 (38) | - | - | - |
| ΔJK (kHz) | 5.213 (29) | - | - | - |
| δJ(kHz) | 0.121 (43) | - | - | - |
 (MHz) |
4.0872 (33) | 4.0793 (39) | 3.963 (13) | 3.970 (14) |
| χbb (MHz) | 1.0959 (50) | 1.1127 (60) | 1.822 (22) | 1.814 (23) |
| χcc (MHz) | −5.1831 (50) | −5.1920 (60) | −5.7856 (22) | −5.784 (23) |
| N(d) | 68 | 29 | 17 | 14 |
| Da (MHz) | – | 204.2986 (46) | - | - |
| Db (MHz) | – | −35.33 (14) | - | −10.9 (14) |
| σ(e) (kHz) | 7.6 | 4.5 | 13.8 | 8.8 |
 |
0.98 | 0.89 | 1.38 | 0.88 |
Notes. (a) A, B, and C represent the rotational constants (in MHz).(b) |μa|, |μb|, |μc| are the absolute values of the electric dipole moment components (in D). (c) χaa, χbb, χcc are the diagonal elements of the 14N nuclear quadrupole coupling tensor. (d) N is the number of measured hyperfine components. (e) σ is the root mean square (RMS) deviation of the fit. Its value is close to the 1σ standard uncertainties, since the unitless (weighted) deviation of the fit is very close to 1.0. (f) σw Unitless (weighted) deviation of the fit. (g) Standard error in parentheses in units of the last digit.
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