g-n-C3H7CN, v30 = 2
g-n-Propyl cyanide, g-n-butyronitrile, cyano-g-n-propane, v30 = 2
Species tag 069512
Version1*
Date of EntryDec. 2016
ContributorH. S. P. Müller

The gauche conformer is about 58 K lower than the anti conformer and is doubly degenerate with respect to the latter. It has no symmetry (C1) and 30 vibrational modes. The state v30 = 2 is the third lowest in energy. The transition frequencies were taken from
(1) H. S. P. Müller, A. Walters, N. Wehres, A. Belloche, O. H. Wilkins, D. Liu, R. Vicente, R. T. Garrod, K. M. Menten, F. Lewen, and S. Schlemmer, 2016, Astron. Astrophys., 595 Art. No. A87.
Data of v30 = 1 and 2 were fit together which reduces the number of spectroscopic parameters for the latter.
14N hyperfine splitting as well as CH3 are unlikely to be resolved in astronomical observations.
The predictions may be sufficient for astronomical observations, but should be viewed with caution if the uncertainties are larger than 0.3 MHz.
Note: the statistical weight of the anti and gauche conformers is 1 : 2 because of symmetry. We have estimated vibrational corrections in the harmonic oscillator approximation using fundamental vibrations of the gauche-conformer from
(2) J. R. Durig, B. R. Drew, A. Komer, and S. Bell, 2001, Phys. Chem. Chem. Phys., 3 766,
as commented in (1). Additional information on vibrational states is also available.
The dipole moment components were assumed to agree with those in the ground vibrational state of the respective conformer, see e069505.cat.

Lines Listed24425
Frequency / GHz< 600
Max. J112
log STR0-8.0
log STR1-7.0
Isotope Corr.-0.0
Egy / (cm–1)232
 µa / D3.27
 µb / D2.14
 µc / D0.45
 A10181.43
 B3251.182
 C2694.952
 Q(300.0)2527732.
 Q(225.0)723913.
 Q(180.0)322479.
 Q(150.0)180907.
 Q(120.0)96932.
 Q(75.00)32698.
 Q(37.50)9113.9
 Q(18.75)2969.2
 Q(9.375)1032.07
detected in ISM/CSMyes


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