Lille Spectroscopic Database
Code:
RAM36/RAM36hf
| 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) | Qt | Qrot | Qvib |
|---|---|---|---|
| 300.0 | 90146.565 | 90146.565 | 1.0 |
| 290.0 | 83631.867 | 83631.867 | 1.0 |
| 280.0 | 77402.499 | 77402.499 | 1.0 |
| 270.0 | 71456.208 | 71456.208 | 1.0 |
| 260.0 | 65790.421 | 65790.421 | 1.0 |
| 250.0 | 60402.235 | 60402.235 | 1.0 |
| 240.0 | 55288.410 | 55288.41 | 1.0 |
| 230.0 | 50445.357 | 50445.357 | 1.0 |
| 220.0 | 45869.128 | 45869.128 | 1.0 |
| 210.0 | 41555.410 | 41555.41 | 1.0 |
| 200.0 | 37499.505 | 37499.505 | 1.0 |
| 190.0 | 33696.326 | 33696.326 | 1.0 |
| 180.0 | 30140.382 | 30140.382 | 1.0 |
| 170.0 | 26825.762 | 26825.762 | 1.0 |
| 160.0 | 23746.130 | 23746.13 | 1.0 |
| 150.0 | 20894.713 | 20894.713 | 1.0 |
| 140.0 | 18264.296 | 18264.296 | 1.0 |
| 130.0 | 15847.223 | 15847.223 | 1.0 |
| 120.0 | 13635.397 | 13635.397 | 1.0 |
| 110.0 | 11620.297 | 11620.297 | 1.0 |
| 100.0 | 9792.986 | 9792.986 | 1.0 |
| 90.0 | 8144.133 | 8144.133 | 1.0 |
| 80.0 | 6664.023 | 6664.023 | 1.0 |
| 70.0 | 5342.584 | 5342.584 | 1.0 |
| 60.0 | 4169.453 | 4169.453 | 1.0 |
| 50.0 | 3134.254 | 3134.254 | 1.0 |
| 40.0 | 2227.565 | 2227.565 | 1.0 |
| 30.0 | 1443.639 | 1443.639 | 1.0 |
| 20.0 | 786.396 | 786.396 | 1.0 |
| 10.0 | 279.089 | 279.089 | 1.0 |
Details:
Each energy level is characterized by the asymmetric-top quantum numbers
J, Ka, and Kc, together with the free-rotor quantum number m.
When table includes hyperfine levels, the standard quantum number F = J + I is included in the level designation.
The correspondence between the m quantum number used in the .cat file and the vibrational–torsional quantum number
vt, as well as the associated symmetry species Γ = A or E of the C3v point group,
is summarized in the table below.
| m | 0 | 1 | -3 | -2 | 3 | 4 | -6 | -5 | 6 | 7 |
| vt | 0 | 0 | 1 | 1 | 2 | 2 | 3 | 3 | 4 | 4 |
| Γ | A | E | A | E | A | E | A | E | A | E |