Table 3
Spectroscopic parameters for the three lowest-lying vibrationally excited states of the Z isomer of IPN (A reduction, Ir representation).
| Parameters | v21 = 1 (a) | v14 = 1 (a) | v20 = 1 (a) |
|---|---|---|---|
| A/MHz | 9800.5361(90)(c) | 9807.001(10) | 9841.302(80) |
| B/MHz | 4162.9793(16) | 4185 7215(11) | 4177.026(16) |
| C/MHz | 2973.55144(47) | 2977.36235(61) | 2983.30376(39) |
| ∆J/kHz | 0.77110(69) | 0.80414(47) | 0.7726(79) |
| ΔJK/kHz | 15.3572(52) | 15.2967(74) | 15.91(14) |
| ΔK/kHz | −6.205(69) | −5.270(84) | [−4.952] (e) |
| δJ/kHz | 0.25778(36) | 0.27245(24) | 0.2545(40) |
| δK/kHz | 8.6859(70) | 9.9309(70) | 9.399(22) |
| ΦJ/mHz | [0.526](d) | [0.526](d) | [0.356](e) |
| Φjk/Hz | 0.1149(39) | 0.1748(43) | [0.131](e) |
| ΦKJ/Hz | −0.2739(77) | −0.383(13) | [−0.278](e) |
| ΦK/Hz | [0.191](e) | [0.191](e) | [0.191](e) |
| ϕJ/mHz | [0.180](e) | [0.180](e) | [0.180](e) |
| ϕJK/Hz | 0.0716(22) | 0.0728(24) | [0.067](e) |
| ϕK/Hz | [0.361](d) | [0.361](d) | [0.296](e) |
| ∈10/MHz | 721.26(15) | −18.97(18) | – |
| ∈20/MHz | 0.699(51) | −0.619(63) | – |
| [(B – C)/4]10/kHz | −5.99(25) | – | – |
| [(B + C)/2]10/kHz | −6.36(55) | – | – |
| [ΔJK]10/Hz | 8.83(68) | – | – |
| [δK]10/Hz | 38.9(10) | – | – |
| ρ/Unitless | 0.040309(22) | 0.03304(31) | – |
| β/° | 33.058(24) | 45.80(26) | – |
| Iα (f)/uÅ2 | 3.1876(28) | 3.096(21) | – |
| ΔΕΕ–Α (f)/MHz | -2165.89(48) | 58.80(43) | – |
| ∠(i, a) (f)/° | 56.870(24) | 67.46(19) | – |
| ∠(i, b) (f)/° | 33.130(24) | 22.54(19) | – |
| ∠(i, c) (f)/° | [90.00](g) | [90.00](g) | |
| Jmin/Jmax | 23/53 | 23/53 | 24/53 |
 |
0/21 | 0/18 | 0/7 |
| A N/E N (h) | 235/222 | 165/150 | 121(i) |
| σfit (j)/MHz | 0.043 | 0.035 | 0.041 |
| σw (k)/Unitless | 1.105 | 0.961 | 0.815 |
Notes – (a) The ERHAM program (Groner 1997) was used for the analysis. (b)The SPFIT/SPCAT program package (Pickett 1991) was used for the analysis. (c)The numbers in parentheses are 1er uncertainties in units of the last decimal digits. (d)Fixed to the experimentally determined value of the ground state. (e)Fixed to the predicted value of the ground state, which is usually a preferred constraint against the zero or poorly determined value (Urban & Sarka 1990). (f)Derived parameter. Iα is the moment of inertia of the methyl top, ΔΕΕ–Α is the torsional energy difference, and ∠(i, a/b/c) are the angles between the internal rotation axis i and the principal axes a, b, c. (g) Fixed value due to Cs symmetry. (h)Number of the A- and E-symmetry components in the fit. (i)Number of rotational transitions with unresolved A-E splitting. (j)Root mean square deviation of the fit. (k)Weighted deviation of the fit.
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