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Table 2
Ground-state spectroscopic parameters of 2-aminopropioni-trile.
| Parameters | Experimentala | Ab initiob | Diff in % |
|
|
|||
| A (in MHz) | 8329.21112(49) | 8396.94 | –0.81 |
| B (in MHz) | 3984.324764(53) | 3980.01 | 0.11 |
| C (in MHz) | 2945.429514(51) | 2956.27 | –0.37 |
| ΔJ (in kHz) | 1.002844(12) | 1.00 | 0.28 |
| ΔJK(inkHz) | 10.854560(80) | 10.7 | 1.42 |
| ΔK (in kHz) | –3.6628(14) | –3.52 | 3.90 |
| δJ (in kHz) | 0.2375211(57) | 0.245 | –3.15 |
| δK (in kHz) | 6.90720(13) | 6.77 | 1.99 |
| HJ (in Hz) | 0.0011965(10) | ||
| HJK (in Hz) | 0.077216(27) | ||
| HKJ (in Hz) | –0.126467(77) | ||
| HK (in Hz) | 0.1560(13) | ||
| hJ (in Hz) | 0.00035469(52) | ||
| hJK (in Hz) | 0.040765(32) | ||
| hK (in Hz) | 0.19034(18) | ||
| LJJK (in mHz) | –0.00020315(99) | ||
| LK (in mHz) | –0.04097(17) | ||
| lJK (in mHz) | –0.0001107(19) | ||
| Number of lines OSLO (7–70 GHz) | 121 | ||
| Standard deviation of OSLO data (in kHz) | 168 | ||
| Number of lines LILLE (150–660 GHz) | 1500 | ||
| Standard deviation of LILLe data (in kHz) | 28 | ||
| JMax , Ka,Max | 99, 56 | ||
| Standard deviation of the fit (in kHz) | 54 | ||
| Weighted deviation of fit | 0.90 | ||
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