CH2DCCD
Propyne, methylacetylene; isotopolog with D on C1 and C3
Species tag 042531
Version1*
Date of EntryJun. 2021
ContributorH. S. P. Müller

The microwave data were taken from
(1) L. F. Thomas, E. I. Sherrard, and J. Sheridan, 1955, Trans. Faraday Soc. 51, 619.
Lower millimeter wave data were taken from astronomical observations by
(2) M. Agúndez, E. Roueff, C. Cabezas, J. Cernicharo, and N. Marcelino, 2021, Astron. Astrophys. 649, Art. No. A171.
Quartic distortion parameters were evaluated by scaling quantum-chemically calculated values from
(3) H. S. P. Müller, S. Thorwirth, and F. Lewen, 2020, J. Mol. Struct. 1207, Art. No. 127769.
The frequencies in (1) were too low by around 100 kHz and were not merged; the uncertainties were increased slightly. The uncertainties in (2) appear to be quite conservative (2σ) and were adjusted. The calculation should be sufficiently accurate for observations of cold sources. Transition frequencies above 200 GHz or with Ka ≥ 2 should be viewed with caution.
The dipole moment is based on a quantum-chemical calculation in (2).

Lines Listed486
Frequency / GHz< 400
Max. J27
log STR0-8.0
log STR1-4.7
Isotope Corr. 
Egy / (cm–1)0.0
 µa / D0.7711
 µb / D 
 µc / D 
 A121757.3
 B7440.783
 C7331.995
 Q(300.0)10770.9677
 Q(225.0)6993.7908
 Q(150.0)3806.2582
 Q(75.00)1346.1721
 Q(37.50)476.5787
 Q(18.75)169.0014
 Q(9.375)60.1202
 Q(5.000)23.6824
 Q(2.725)9.9081
detected in ISM/CSMyes


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