| 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 |
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 |