Table A.3.
Rotational parameters obtained from the analysis of the millimeter spectrum of maleonitrile: ground state and the lowest-energy vibrational excited states.
| Parameter / Unit | Ground State a | ν7 b | 2ν7 b | ν10 b | ν18 b |
|---|---|---|---|---|---|
| A / MHz | 7389.5215(14) | 7429.2453(16) | 7469.036(54) | 7312.60(15) | 7469.656(80) |
| B / MHz | 2672.59327(85) | 2678.67381(88) | 2684.4216(55) | 2678.621(23) | 2680.7789(11) |
| C / MHz | 1959.52286(91) | 1959.8650(10) | 1960.14081(95) | 1964.5140(22) | 1964.3750(16) |
| ΔJ / MHz | 0.0032566(16) | 0.0032352(17) | 0.00322585(70) | 0.003217(22) | 0.003233(14) |
| ΔJK / MHz | −0.0216019(19) | −0.0215016(27) | −0.022961(51) | −0.02200(80) | −0.02266(19) |
| ΔK / MHz | 0.046324(22) | 0.046870(26) | 0.0526(16) | 0.0438(61) | 0.0602(30) |
| δJ / kHz | 1.18701(14) | 1.18253(14) | [1.18701] | 1.169(11) | 1.1773(75) |
| δK / kHz | 3.7917(28) | 4.0992(44) | [3.7917] | 2.27(47) | 4.17(17) |
| ΦJ / Hz | 0.0176(10) | 0.0177(10) | |||
| ΦJK / Hz | −0.0532(39) | −0.0274(75) | |||
| ΦKJ / Hz | −0.487(14) | −0.439(21) | |||
| ΦK / Hz | 2.98(16) | 1.31(10) | |||
| ϕJ / Hz | 0.007386(90) | 0.00737(14) | |||
| ϕJK / Hz | 0.0346(33) | 0.0232(60) | |||
| ϕK / Hz | 0.404(28) | 0.518(53) | |||
| LJK / mHz | 0.088(10) | ||||
| LK / mHz | −4.62(48) | ||||
| lJK / mHz | 0.0312(55) | ||||
| σfit / kHz | 41.1 | 37.8 | 37.7 | 64.5 | 49.6 |
| Nlines | 537 | 318 | 55 | 64 | 66 |
| Jmin/Jmax | 6/69 | 6/67 | 18/29 | 16/29 | 17/29 |
| Ka, min/Ka, max | 0/16 | 0/16 | 0/3 | 0/4 | 0/4 |
| ΔE / cm−1c | 0 | 101 | 203 | 222 | 253 |
a Ground state analysis without taking into consideration the hyperfine structure. In case of observable splitting, the central frequency is used. b Numbers in parentheses represent the derived uncertainty (1 σ) of the parameter in units of the last digit. c Difference in energy between the ground state and the corresponding vibrational excited state calculated at MP2/cc-pVTZ level of theory under the anharmonic correction.
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