HC13CCN, v5 = 1 / v7 = 3
Cyanoacetylene, Propynenitrile, 13C on C2, v5 = 1 / v7 = 3
Species tag 052525
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 5.0 cm–1 lower than v5 = 1; this energy difference has been derived from values of strongly interacting J communicated by A. Fayt. One set of spectroscopic parameters is compatible with these results, but it has an uncertainty of ±1 in J.
Strong interactions occur between v5 = 1 and v7 = 3 for l = 1 / l = 3 near J = 24; for l = 1f in both states near J = 58; and for l = 1e near J = 66. The l = 1e substate is the one occuring generally at lower frequencies. A few J around the strongly interacting levels predictions of transitions within the corresponding substate are not reliable at the moment.
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 Listed468
Frequency / GHz< 722
Max. J79
log STR0-6.3
log STR1-3.7
Isotope Corr.-1.982
Egy / cm–1663 / 658
 µa / D3.6877 / 3.7041
 µb / D 
 µc / D 
 A / MHz 
 B / MHz4531.31 / 4571.79
 C / MHz 
 Q(500.0)2301.5635
 Q(300.0)1380.7674
 Q(225.0)1035.5735
 Q(150.0)690.4365
 Q(75.00)345.3566
 Q(37.50)172.8381
 Q(18.75)86.5845
 Q(9.375)43.4597
detected in ISM/CSMno


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