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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) Qt Qrot Qvib
300.0 51821.800 51821.8 1.0
290.0 48097.400 48097.4 1.0
280.0 44529.300 44529.3 1.0
270.0 41116.500 41116.5 1.0
260.0 37858.200 37858.2 1.0
250.0 34753.300 34753.3 1.0
240.0 31800.800 31800.8 1.0
230.0 28999.300 28999.3 1.0
225.0 27654.800 27654.8 1.0
220.0 26347.500 26347.5 1.0
210.0 23843.800 23843.8 1.0
200.0 21486.300 21486.3 1.0
190.0 19273.200 19273.2 1.0
180.0 17202.300 17202.3 1.0
170.0 15271.200 15271.2 1.0
160.0 13477.200 13477.2 1.0
150.0 11817.300 11817.3 1.0
140.0 10288.300 10288.3 1.0
130.0 8886.650 8886.65 1.0
120.0 7608.200 7608.2 1.0
110.0 6448.550 6448.55 1.0
100.0 5402.810 5402.81 1.0
90.0 4465.610 4465.61 1.0
80.0 3631.110 3631.11 1.0
75.0 3250.410 3250.41 1.0
70.0 2892.980 2892.98 1.0
60.0 2244.470 2244.47 1.0
50.0 1678.570 1678.57 1.0
40.0 1188.410 1188.41 1.0
37.5 1077.010 1077.01 1.0
30.0 768.615 768.615 1.0
20.0 418.548 418.548 1.0
18.75 380.036 380.036 1.0
10.0 148.659 148.659 1.0
9.375 135.028 135.028 1.0
5.0 53.065 53.065 1.0
2.725 21.704 21.704 1.0

Energy levels of an asymmetric top with a single internal rotor of C3v symmetry

Code:
RAM36/RAM36hf
Output Format:
J Ka Kc m

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
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