CH313CCD
Propyne, methylacetylene; isotopolog with D on C1 and 13C on C2
Species tag 042526
Version1*
Date of EntryApr. 2020
ContributorH. S. P. Müller

The transition frequencies were taken from
(1) M. Le Guennec, J. Demaison, G. Wlodarczak, and C. J. Marsden, 1993, J. Mol. Spectrosc. 160, 471.
The uncertainties chosen in the present calculation are 30 kHz (better than 50 kHz was stated). The purely K-dependent parameters A, DK, and an estimate of HK, needed to obtain reasonable intensities, were taken from the main isotopic species as described in
(2) H. S. P. Müller, S. Thorwirth, and F. Lewen, 2020, J. Mol. Struct. 1207, Art. No. 127769,
based on ground state combination loops from
(3) H. S. P. Müller, P. Pracna, and V.-M. Horneman, 2002, J. Mol. Spectrosc. 216, 397.
The calculations should be sufficient for all observational purposes. Some caution may be advised for transitions having high values of J and K.
At low temperatures, it may be necessary to discern between A-CH313CCD and E-CH313CCD. The A state levels are described by K = 3n, those of E state by K = 3n ± 1. The nuclear spin-weight ratio is 2 : 1 for A-CH313CCD with K > 0 and all other states, respectively. The JK = 11 level is the lowest E state level. It is 5.568 cm–1 above ground.
The dipole moment was assumed to agree with that of CH3CCD, which was taken from
(4) J. S. Muenter, and V. W. Laurie, 1966, J. Chem. Phys., 45, 855.

Lines Listed1243
Frequency / GHz< 1000
Max. J64
log STR0-7.0
log STR1-7.0
Isotope Corr.-5.773
Egy / (cm–1)0.0
 µa / D0.7679
 µb / D 
 µc / D 
 A159140.
 B7787.03
 C = B
 Q(300.0)11911.4380
 Q(225.0)7735.0338
 Q(150.0)4210.0847
 Q(75.00)1489.2018
 Q(37.50)528.4895
 Q(18.75)193.3553
 Q(9.375)75.3714
 Q(5.000)33.4459
 Q(2.725)16.1918
detected in ISM/CSMnot yet


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