Table A.5
Data for the Z isomer taken from Groner et al. (1987) and re-fitted in XIAM with Ια fixed at the theoretical value of 3.17 uÅ2 to eliminate the strong correlation between V3 and Ια.
| Parameters | This work |
|---|---|
| A / MHz | 9812.1276(57)a |
| B / MHz | 4168.2903(11) |
| C / MHz | 2975.1062(11) |
| ΔJ / kHz | [0.859] b |
| ΔJK / kHz | 15.27(16) |
| ΔK / kHz | −4.77(76) |
| δJ / kHz | 0.2527(53) |
| δK / kHz | 9.313(93) |
| V3 / cm−1 | 571.2(18) |
| F0 / MHz | [159.430]c |
| Ιαd / uÅ2 | [3.17]c |
| ∠(i, a)d / ° | 32.69(44) |
| ∠(i, b)d/ ° | 57.31(44) |
| ∠(i, c)d/ ° | 90.00e |
| Jmin/Jmax | 8 / 38 |
 |
1 / 11 |
| AN/ENf | 26 / 26 |
| σfitg/ MHz | 0.031 |
| σwh / Unitless | 1.048 |
Notes. (a)The numbers in parentheses are 1σ uncertainties in units of the last decimal digits. (b)Fixed to the value reported in Groner et al. (1987). (c)Fixed to the value calculated in this paper at the DFT/B3LYP/6-311++G(2d,3p) level of theory. (d)Derived parameter. (e)Fixed value due to Cs symmetry. (f)Number of A- and E-symmetry components in the fit. (g)Root mean square deviation of the fit. (h)Weighted deviation of the fit.
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