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) Qrot Qvib
300.0 52563.2 1.0
290.0 48784.1 1.0
280.0 45163.4 1.0
270.0 41700.5 1.0
260.0 38394.3 1.0
250.0 35243.9 1.0
240.0 32248.1 1.0
230.0 29405.7 1.0
220.0 26715.1 1.0
210.0 24174.9 1.0
200.0 21783.2 1.0
190.0 19538.1 1.0
180.0 17437.3 1.0
170.0 15478.4 1.0
160.0 13658.7 1.0
150.0 11975.2 1.0
140.0 10424.6 1.0
130.0 9003.25 1.0
120.0 7706.97 1.0
110.0 6531.29 1.0
100.0 5471.25 1.0
90.0 4521.4 1.0
80.0 3675.8 1.0
70.0 2928.03 1.0
60.0 2271.23 1.0
50.0 1698.28 1.0
40.0 1202.2 1.0
30.0 777.474 1.0
20.0 423.373 1.0
10.0 150.384 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

  • Kilb R.W., Lin C.C., Wilson Jr E.B. 1957, J. Chem. Phys., 26, 1695–1703
  • Zaleski D.P., Neill J.L., Muckle M.T., Seifert N.A., Carroll P.B., Weaver S.L.W., Pate B.H. 2012, J. Mol. Spec., 280, 68–76
Dipole moments

The dipole moments of the 12C species were used in the calculations

  • Bossert W., Ekkers J., Bauder A., Günthard H.H. 1978, Chem. Phys., 27, 433–463
  • Kleiner I., Hougen J.T., Grabow J.-U., Belov S.P., Tretyakov M.Y., Cosléou J. 1996, J. Mol. Spec., 179, 41–60