| Version | 2023.02 |
| Tag | 45802 |
| Molecule - Descriptor | Acetaldehyde, Ethanal (13CH3CHO) - vt=0, 1 |
| Isotope | 13C |
| Hyperfine | N/A |
| Lines in DB | 28789 |
| Frequency max. (MHz) | 999997.7225 |
| J max. | 65 |
| Cite these data as | Margulès L., Motiyenko R.A., Ilyushin V.V., Guillemin J.C. 2015, A&A, 579, A46 https://doi.org/10.1051/0004-6361/201425478 |
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 | 53426.100 | 53426.1 | 1.0 |
| 290.0 | 49586.800 | 49586.8 | 1.0 |
| 280.0 | 45908.400 | 45908.4 | 1.0 |
| 270.0 | 42390.100 | 42390.1 | 1.0 |
| 260.0 | 39031.000 | 39031.0 | 1.0 |
| 250.0 | 35830.200 | 35830.2 | 1.0 |
| 240.0 | 32786.300 | 32786.3 | 1.0 |
| 230.0 | 29898.200 | 29898.2 | 1.0 |
| 220.0 | 27164.300 | 27164.3 | 1.0 |
| 210.0 | 24583.100 | 24583.1 | 1.0 |
| 200.0 | 22152.600 | 22152.6 | 1.0 |
| 190.0 | 19871.000 | 19871.0 | 1.0 |
| 180.0 | 17736.000 | 17736.0 | 1.0 |
| 170.0 | 15745.000 | 15745.0 | 1.0 |
| 160.0 | 13895.500 | 13895.5 | 1.0 |
| 150.0 | 12184.200 | 12184.2 | 1.0 |
| 140.0 | 10607.900 | 10607.9 | 1.0 |
| 130.0 | 9162.720 | 9162.72 | 1.0 |
| 120.0 | 7844.640 | 7844.64 | 1.0 |
| 110.0 | 6649.030 | 6649.03 | 1.0 |
| 100.0 | 5570.850 | 5570.85 | 1.0 |
| 90.0 | 4604.570 | 4604.57 | 1.0 |
| 80.0 | 3744.160 | 3744.16 | 1.0 |
| 70.0 | 2983.090 | 2983.09 | 1.0 |
| 60.0 | 2314.400 | 2314.4 | 1.0 |
| 50.0 | 1730.870 | 1730.87 | 1.0 |
| 40.0 | 1225.440 | 1225.44 | 1.0 |
| 30.0 | 792.543 | 792.543 | 1.0 |
| 20.0 | 431.553 | 431.553 | 1.0 |
| 10.0 | 153.249 | 153.249 | 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 |
The dipole moments of the 12C species were used in the calculations
Lille Spectroscopic Database