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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



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 [ (νobsνcalc) / 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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