| Version | 2023.02 |
| Tag | 45803 |
| Molecule - Descriptor | Acetaldehyde, Ethanal (CH313CHO) - vt=0, 1 |
| Isotope | 13C |
| Hyperfine | N/A |
| Lines in DB | 28026 |
| Frequency max. (MHz) | 999982.6134 |
| 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 | 52563.200 | 52563.2 | 1.0 |
| 290.0 | 48784.100 | 48784.1 | 1.0 |
| 280.0 | 45163.400 | 45163.4 | 1.0 |
| 270.0 | 41700.500 | 41700.5 | 1.0 |
| 260.0 | 38394.300 | 38394.3 | 1.0 |
| 250.0 | 35243.900 | 35243.9 | 1.0 |
| 240.0 | 32248.100 | 32248.1 | 1.0 |
| 230.0 | 29405.700 | 29405.7 | 1.0 |
| 220.0 | 26715.100 | 26715.1 | 1.0 |
| 210.0 | 24174.900 | 24174.9 | 1.0 |
| 200.0 | 21783.200 | 21783.2 | 1.0 |
| 190.0 | 19538.100 | 19538.1 | 1.0 |
| 180.0 | 17437.300 | 17437.3 | 1.0 |
| 170.0 | 15478.400 | 15478.4 | 1.0 |
| 160.0 | 13658.700 | 13658.7 | 1.0 |
| 150.0 | 11975.200 | 11975.2 | 1.0 |
| 140.0 | 10424.600 | 10424.6 | 1.0 |
| 130.0 | 9003.250 | 9003.25 | 1.0 |
| 120.0 | 7706.970 | 7706.97 | 1.0 |
| 110.0 | 6531.290 | 6531.29 | 1.0 |
| 100.0 | 5471.250 | 5471.25 | 1.0 |
| 90.0 | 4521.400 | 4521.4 | 1.0 |
| 80.0 | 3675.800 | 3675.8 | 1.0 |
| 70.0 | 2928.030 | 2928.03 | 1.0 |
| 60.0 | 2271.230 | 2271.23 | 1.0 |
| 50.0 | 1698.280 | 1698.28 | 1.0 |
| 40.0 | 1202.200 | 1202.2 | 1.0 |
| 30.0 | 777.474 | 777.474 | 1.0 |
| 20.0 | 423.373 | 423.373 | 1.0 |
| 10.0 | 150.384 | 150.384 | 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