CH2DC3N
Methylpropionitrile, methylcyanoacetylene, monodeuterated isotopolog
Species tag 066521
Version1*
Date of EntryJun. 2021
ContributorH. S. P. Müller

The transition frequencies are from astronomical observations by
(1) C. Cabezas, E. Roueff, B. Tercero, M. Agúndez, N. Marcelino, P. de Vicente, and J. Cernicharo, 1982, J. Mol. Spectrosc. 92, 497.
The line at 47696.5 MHz appears to be slightly blended and displayed somewhat larger residuals in the fits; its uncertainty was increased slightly. Estimates of two sextic distortion parameters do not affect the fit much, but may improve the calculations somewhat at higher J or Ka.
The calculation is sufficiently accurate for observations in cold sources, possibly not in luke-warm souces. The calculation was truncated at 200 GHz and at Ka = 5. Transitions with Ka > 2 or above 100 GHz should be viewed with caution.
Quadrupole splitting due to the 14N nucleus may be resolvable for low J. A separate hyperfine calculation is provided for Ka ≤ 1 and J up to 5. The spin-multiplicity was considered in the calculation of the partition function.
The dipole moment of the main isotopic species is from
(2) M. Bester, K. M. T. Yamada, G. Winnewisser, W. Joentgen, H.-J. Altenbach, and E. Vogel, 1984, Astron. Astrophys. 137, L20.

Lines Listed520
Frequency / GHz< 200
Max. J50
log STR0-10.0
log STR1-3.5
Isotope Corr. 
Egy / (cm–1)0.0
 µa / D4.75
 µb / D 
 µc / D 
 A120121.
 B1993.494
 C1985.264
 Q(300.0)120677.0409
 Q(225.0)78362.3171
 Q(150.0)42645.8163
 Q(75.00)15076.4363
 Q(37.50)5331.8139
 Q(18.75)1886.5397
 Q(9.375)668.0975
 Q(5.000)261.0856
 Q(2.725)107.5516
detected in ISM/CSMyes


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