HC6CHO
Heptatriynal
Species tag 102501
Version1*
Date of EntryFeb. 2018
ContributorH. S. P. Müller

The microwave frequencies have been reported by
(1) M. C. McCarthy, L. Zou, and M.-A. Martin-Drumel, 2017, J. Chem. Phys. 146, Art. No. 154301.
The parameter set is slightly different from the one in (1). In addition, most reported uncertainties were deemed to be slightly conservative; they have been adjusted. No b-type transitions were recorded experimentally, so none were predicted. Predictions were truncated at J = 50 and Ka = 1 because of limitations in the experimental data. Larger quantum numbers were accessed for the determination of the partition function. The predictions may well be sufficient for the identification of the molecule in dark clouds. Predictions with uncertainties larger than 0.05 MHz should be viewed with caution.
The dipole moment is from an ab initio calculation in (1).

Lines Listed148
Frequency / GHz< 56
Max. J50
log STR0-10.0
log STR1-5.7
Isotope Corr.-0.0
Egy / (cm–1)0.0
 µa / D2.41
 µb / D(1.53)
 µc / D 
 A / MHz∼48900
 B / MHz557.212
 C / MHz550.781
 Q(300.0)225556.8339
 Q(225.0)146595.6820
 Q(150.0)79847.7255
 Q(75.00)28249.7005
 Q(37.50)9992.0744
 Q(18.75)3534.1154
 Q(9.375)1250.1840
 Q(5.000)487.3550
 Q(2.725)196.3802
detected in ISM/CSMno


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