H13CCCN, v5 = 1 / v7 = 3
Cyanoacetylene, Propynenitrile, 13C on C3, v5 = 1 / v7 = 3
Species tag 052524
Version1*
Date of EntryJan. 2006
ContributorH. S. P. Müller

The v5 = 1 experimental frequencies have been reported by
(1) P. D. Mallinson and R. L. de Zafra, 1978, Mol. Phys. 36, 827; and by
(2) S. Thorwirth, H. S. P. Müller, and G. Winnewisser, 2001, Phys. Chem. Chem. Phys. 3, 1236.
The v7 = 3 state is about 0.70 cm–1 higher than v5 = 1. This causes some perturbations in both states – in particular at low J. No experimental lines have been reported for v7 = 3 in the literatur to date. Therefore, spectroscopic parameters for this state have been estimated. Some higher order parameters for v5 = 1 have been estimated, too. The interaction terms have been taken from the HCC13CN species, see (2) and e052526.cat. The present parameter set differs slightly from the one in (2). Because of the limited data set, predictions for v5 = 1 are reliable up to 300 GHz at most while predictions for v7 = 3 should be viewed with caution throughout.
The state numbers 0 and 1 designate v5 = 1 and v7 = 3, respectively.
The 14N hyperfine splitting has not been considered in the present entry. Note: The partition function does not include vibrational contributions. However, information on vibrational contributions to the partition function is available.
The dipole moments were assumed to be the same as for the main species, v5 = 1 / v7 = 3, see e051508.cat.

Lines Listed470
Frequency / GHz< 712
Max. J80
log STR0-6.3
log STR1-3.7
Isotope Corr.-1.982
Egy / cm–1658 / 659
 µa / D3.6877 / 3.7041
 µb / D 
 µc / D 
 A / MHz 
 B / MHz4409.70 / 4450.60
 C / MHz 
 Q(500.0)2364.8860
 Q(300.0)1418.7542
 Q(225.0)1064.0616
 Q(150.0)709.4273
 Q(75.00)354.8514
 Q(37.50)177.5854
 Q(18.75)88.9581
 Q(9.375)44.6464
detected in ISM/CSMno


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