Version 2022.10
Tag 60801
Molecule - Descriptor Thioacetaldehyde, Ethanethial (CH3CHS) - vt=0, 1, 2
Isotope parent
Hyperfine N/A
Lines in DB 25207
Frequency max. (MHz) 699980.6183
J max. 60
Cite these data as Margulès L., Ilyushin V.V., Mcguire B.A., Belloche A., Motiyenko R.A., Remijan A., Alekseev E.A., Dorovskaya O., Guillemin J.-C. 2020, J. Mol. Spec., 371, 111304 https://doi.org/https://doi.org/10.1016/j.jms.2020.111304

Note: The partition function Qrot contains the contribution from the torsional mode. It is calculated from first principles including the states up to vt = 8.

T(K) Qrot Qvib
300.0 90146.565 1.0
290.0 83631.867 1.0
280.0 77402.499 1.0
270.0 71456.208 1.0
260.0 65790.421 1.0
250.0 60402.235 1.0
240.0 55288.41 1.0
230.0 50445.357 1.0
220.0 45869.128 1.0
210.0 41555.41 1.0
200.0 37499.505 1.0
190.0 33696.326 1.0
180.0 30140.382 1.0
170.0 26825.762 1.0
160.0 23746.13 1.0
150.0 20894.713 1.0
140.0 18264.296 1.0
130.0 15847.223 1.0
120.0 13635.397 1.0
110.0 11620.297 1.0
100.0 9792.986 1.0
90.0 8144.133 1.0
80.0 6664.023 1.0
70.0 5342.584 1.0
60.0 4169.453 1.0
50.0 3134.254 1.0
40.0 2227.565 1.0
30.0 1443.639 1.0
20.0 786.396 1.0
10.0 279.089 1.0

Energy levels of an asymmetric top with a single internal rotor of C3v symmetry

Format:
J Ka Kc m

Details: Each level is characterized by the usual asymmetric top quantum numbers J, Ka, and Kc, and the free rotor quantum number m. When table includes hyperfine levels, standard F = J+I quantum number is added to the labeling. The correspondence between m quantum number in .cat file and the vibrational torsional quantum number vt and symmetry species Γ = A or E of C3v symmetry point group is given in the table →

m vt Γ
0 0 A
1 0 E
-3 1 A
-2 1 E
3 2 A
4 2 E
-6 3 A
-5 3 E
6 4 A
7 4 E
Measurements

  • Kroto H.W., Landsberg B.M., Suffolk R.J., Vodden A. 1974, Chem. Phys. Lett., 29, 265–269
Dipole moments