NCCO
Oxocyanomethyl, cyanoformyl, X 2A'
Species tag 054523
Version1*
Date of EntryDec. 2024
ContributorH. S. P. Müller

The molecule is non-linear albeit close to a linear one. The measurements were taken from
(1) Y. Sumiyoshi, H. Takada, and Y. Endo, 2004, Chem. Phys. Lett. 387, 116.
After omission of one line, the remaining data fit to well within the assumed 5 kHz. Only Ka = 0 transitions have been observed in the laboratory so far. Therefore, the rotational constants are known only approximately. Transitions involving Ka = 1 cannot be calculated reliably predominantly because the size of εaa is not known. Moreover, since the barrier to linearity may be small it is conceivable that knowledge of the Ka = 1 energies will not help much in locating higher energy levels. Therefore, only transitions involving Ka = 0 are provided. Nevertheless, the calculation may well be sufficient for all observational purposes. Transition frequencies with calculated uncertainties exceeding 0.2 MHz should be viewed with substabtial caution. Some deviation may also occur in the hyperfine structure splitting at higher rotational quantum numbers.
The partition function takes into account higher Ka values as far as possible at present.
The total dipole moment is from a quantum chemical calculation mentioned in that work.

Lines Listed151
Frequency / GHz< 120
Max. J12
log STR0-8.7
log STR1-7.0
Isotope Corr. 
Egy / cm–10.0
 µa / D1.1
 µb / D(0.37)
 µc / D 
 A / MHz~178470
 B / MHz~4798
 C / MHz~4673
 Q(300.0)83156.5351
 Q(225.0)54007.3506
 Q(150.0)29397.9210
 Q(75.00)10397.1976
 Q(37.50)3679.3221
 Q(18.75)1303.3772
 Q(9.375)462.6656
 Q(5.000)182.6047
 Q(2.725)80.3405
detected in ISM/CSMno


Database maintained by Holger S. P. Müller and Sven Thorwirth, programming by D. Roth and F. Schlöder