Table 1
Spectroscopic constants1 of CH3CH=C=CH-CN.
| Experimental values (ROTFIT program) | Theoretical values | ||
| Parameter | Ground | First ex. bending | CCSD |
|
|
|||
| A (MHz) | 12732.907(15) | 12765.402(55) | 12811.3 |
| B (MHz) | 1576.05831(83) | 1581.9800(14) | 1569.9 |
| C (MHz) | 1488.96638(81) | 1492.0504(13) | 1485.3 |
| DJ (kHz) | 0.586265(10) | 0.596914(37) | 0.502 |
| DJK (kHz) | −22.93721(33) | −22.7018(12) | −21.36 |
| DK (kHz) | 327.05(85) | 338.2(47) | 340.6 |
| d1 (kHz) | −0.1050828(96) | −0.105874(59) | −0.0887 |
| d2 (kHz) | −0.0033843(32) | −0.003614(37) | −0.00256 |
| HJ (Hz) | 0.002362(40) | 0.002362 | 0.00079 |
| HJK (Hz) | −0.037678(16) | −0.037678 | −0.038 |
| HKJ (Hz) | −1.0664(26) | −0.6914(69) | −0.017 |
| rms | 1.36 | 1.43 | |
| N | 654 | 379 | |
Notes.
The spectroscopic constants are in the Watson S-reduction Irrepresentation form. The uncertainties represent one standard deviation. Additional sextic constants are initially set equal to zero in the least-squares fit. rms is the root-mean-square deviation defined by rms2 = Σ [ (νobs − νcalc) / u ] 2/ (N - P), where νobs and νcalc are the observed and calculated frequencies, u the uncertainty of the observed frequency, N the number of transitions used in the least-squares fit, and P the number of spectroscopic constants used in the fit.
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