CH3SCN
Methyl thiocyanate
Species tag 073518
Version1*
Date of EntryJul. 2026
ContributorH. S. P. Müller

Methyl internal rotation is frequently resolved in the rotational spectrum of the molecule. Fairly extensive transition frequencies mostly up to 40 GHz were reported by
(1) H. Dreizler and A. M. Mirri, 1968, Z. Naturforsch. A 23, 1313.
Additional transition frequencies mostly in the upper millimeter region were reported by
(2) H. Maes, B. P. van Eijck, A. Dubrulle, and J. Demaison, 1986, Z. Naturforsch. A 41, 743.
The data were fit with erham. Sextic distortion parameters were kept fixed to values of CH3CCH except for HKJ. Some transition frequencies reported as belonging to the A symmetry transitions only were occasionally assigned to both, whereas some transition frequencies assigned to both were assigned here only to the A or E species. Please note that erham sometimes swaps the Kc labels for nominally prolate paired E symmetry levels. The calculated spectrum was truncated at J = 70 and at 500 GHz. Caution is advised for transition frequencies with calculated uncertainties exceeding 0.1 MHz. The state number 0 signals the A symmetry component and 1 the E symmetry component.
14N hyperfine structure splitting may be resolvable for some lower-J transitions, however, erham is not capable of dealing with HFS structure.
The dipole moment components were determined in (1).

Lines Listed24320
Frequency / GHz< 500
Max. J70
log STR0-10.0
log STR1-6.5
Isotope Corr. 
Egy / (cm–1)0.0
 µa / D4.11
 µb / D0.39
 µc / D 
 A / MHz15786.98
 B / MHz4155.587
 C / MHz3354.126
 Q(300.0)118635.7354
 Q(225.0)76979.1924
 Q(150.0)41862.3480
 Q(75.00)14789.8848
 Q(37.50)5229.9120
 Q(18.75)1851.1980
 Q(9.375)656.2876
 Q(5.000)256.8916
 Q(2.725)104.2933
detected in ISM/CSMno


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