Open Access
Table 1
Spectroscopic parameters of the three monodeuterated isomers of benzonitrile.
| Constants | ortho | meta | para |
| A (MHz) | 5379.4134(48)a | 5383.7464(52) | 5655.02893(72) |
| B (MHz) | 1546.11371(26) | 1526.28037(27) | 1496.59469(12) |
| C (MHz) | 1200.71610(23) | 1188.93224(24) | 1183.20832(11) |
| ∆J (kHz) | 0.044862(59) | 0.043273(61) | 0.041982(35) |
| ∆JK (kHz) | 0.92203(26) | 0.89208(28) | 0.84428(11) |
| ∆K (kHz) | [0.24234]b | [0.242343] | [0.242343] |
| ΔJ (kHz) | 0.011279(43) | 0.010756(45) | 0.009957(14) |
| ΔK (kHz) | 0.5951(19) | 0.5723(21) | 0.55402(69) |
| χaa (MHz) | −4.210(41) | −4.21(12) | −4.18(13) |
| χbb (MHz) | 2.169(62) | [2.28872] | 2.30(46) |
| Nlines | 657 | 628 | 592 |
| σrms (kHz) | 23.5 | 24.2 | 24.5 |
| J | 1–45 | 1–45 | 2–44 |
| Ka | 0–34 | 0–31 | 0–35 |
Notes. a Numbers in parentheses represent the derived uncertainty (1σ) of the parameter in units of the last digits. b Values in brackets have been fixed to the ones derived by Zdanovskaia et al. (2018) for benzonitrile.
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