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Lille Spectroscopic Database
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Version 2021.10
Tag 44801
Molecule - Descriptor Acetaldehyde, Ethanal (CH3CHO) - vt=0, 1, 2
Isotope parent
Hyperfine N/A
Lines in DB 87885
Frequency max. (MHz) 1899999.1623
J max. 79
Cite these data as Smirnov I.A., Alekseev E.A., Ilyushin V.V., Margulés L., Motiyenko R.A., Drouin B.J. 2014, J. Mol. Spec., 295, 44–50 https://doi.org/10.1016/j.jms.2013.11.006
Predictions Partition Function Quantum Numbers Format References

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 51821.8 1.0
290.0 48097.4 1.0
280.0 44529.3 1.0
270.0 41116.5 1.0
260.0 37858.2 1.0
250.0 34753.3 1.0
240.0 31800.8 1.0
230.0 28999.3 1.0
225.0 27654.8 1.0
220.0 26347.5 1.0
210.0 23843.8 1.0
200.0 21486.3 1.0
190.0 19273.2 1.0
180.0 17202.3 1.0
170.0 15271.2 1.0
160.0 13477.2 1.0
150.0 11817.3 1.0
140.0 10288.3 1.0
130.0 8886.65 1.0
120.0 7608.2 1.0
110.0 6448.55 1.0
100.0 5402.81 1.0
90.0 4465.61 1.0
80.0 3631.11 1.0
75.0 3250.41 1.0
70.0 2892.98 1.0
60.0 2244.47 1.0
50.0 1678.57 1.0
40.0 1188.41 1.0
37.5 1077.01 1.0
30.0 768.615 1.0
20.0 418.548 1.0
18.75 380.036 1.0
10.0 148.659 1.0
9.375 135.028 1.0
5.0 53.065 1.0
2.725 21.704 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
Previously published reference data

  • Predicted spectra up to 500 GHz: Kleiner I., Lovas F.J., Godefroid M. 1996, J. Phys. Chem. Ref. Data, 25, 1113–1210
Measurements

  • Kleiner I., Godefroid M., Herman M., McKellar A.R.W. 1990, J. Mol. Spec., 142, 238–253
  • Kleiner I., Hougen J.T., Suenram R.D., Lovas F.J., Godefroid M. 1991, J. Mol. Spec., 148, 38–49
  • Kleiner I., Hougen J.T., Suenram R.D., Lovas F.J., Godefroid M. 1992, J. Mol. Spec., 153, 578–586
  • Barclay Jr W.L., Anderson M.A., Ziurys L.M., Kleiner I., Hougen J.T. 1993, ApJS, 89, 221–226
  • Belov S.P., Tretyakov M.Y., Kleiner I., Hougen J.T. 1993, J. Mol. Spec., 160, 61–72
  • Kleiner I., Hougen J.T., Grabow J.-U., Belov S.P., Tretyakov M.Y., Cosléou J. 1996, J. Mol. Spec., 179, 41–60
Dipole moments

  • Bossert W., Ekkers J., Bauder A., Günthard H.H. 1978, Chem. Phys., 27, 433–463
  • Kleiner I., Lovas F.J., Godefroid M. 1996, J. Phys. Chem. Ref. Data, 25, 1113–1210