H2C3HC3N
4,5-Hexadien-2-ynenitrile, Allenylcyanoacetylene
Species tag 089506
Version1*
Date of EntryJul. 2022
ContributorH. S. P. Müller

Transition frequencies were taken from astronomical observations by
(1) R. Fuentetaja, C. Cabezas, M. Agúndez, B. Tercero, N. Marcelino, J. R. Pardo, P. de Vicente, and J. Cernicharo, 2022, Astron. Astrophys. 663, Art. No. L3.
This work also reports unpublished laboratory data from
(2) M. C. McCarthy, 2022, unpublished.
Initial estimates of the quartic distortion parameters and of the dipole moments components were taken from a B3LYP quantum-chemical calculation by
(3) H. S. P. Müller, 2022, unpublished;
the final parameter set differs somewhat from those in (1) and (2). The b-dipole moment component is very much weaker than the a-component, and its magnitude should be viewed with some caution. Therefore, no b-type transitions were calculated even if some were observed in the laboratory.
The data set is somewhat limited. The calculations were therefore truncated at 120 GHz (J = 66) and Ka = 5. The calculations should be sufficient for searches in cold and possibly even luke warm environments. Transition frequencies with J larger than 45 should be viewed with caution.
The 14N hyperfine splitting can be resolved for low values of J. Therefore, a separate hyperfine calculation is provided up to J = 15.
The partition function takes into account the spin-multiplicity of the 14N nucleus.

Lines Listed845
Frequency / GHz< 120
Max. J66
log STR0-11.5
log STR1-5.5
Isotope Corr. 
Egy / (cm–1)0.0
 µa / D5.6
 µb / D(0.7)
 µc / D 
 A / MHz15353.493
 B / MHz954.343
 C / MHz903.076
 Q(300.0)743336.1596
 Q(225.0)479480.2833
 Q(150.0)259139.5395
 Q(75.00)90969.2465
 Q(37.50)32053.5342
 Q(18.75)11316.8206
 Q(9.375)4000.6333
 Q(5.000)1559.6734
 Q(2.725)628.9055
detected in ISM/CSMyes


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