g-n-C3H7CN, v28 = 1
g-n-Propyl cyanide, g-n-butyronitrile, cyano-g-n-propane, v28 = 1
Species tag 069514
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) 30 vibrational modes with v28 = 1 being fourth 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.
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. Predictions of b-type transitions should be viewed with caution, especially if Ka ≥ 3.
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 Listed23515
Frequency / GHz< 600
Max. J111
log STR0-8.0
log STR1-7.0
Isotope Corr.-0.0
Egy / (cm–1)262
 µa / D3.27
 µb / D2.14
 µc / D0.45
 A10023.5
 B3269.91
 C2705.28
 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