57802

Version	2022.12.nohf
Tag	57802
Molecule - Descriptor	1-Propanimine, Propan-1-imine (CH₃CH₂CHNH) - Z isomer, v=0
Isotope	parent
Hyperfine	No
Lines in DB	2764
Frequency max. (MHz)	499015.6601
J max.	60
Cite these data as	Margulès L., Remijan A., Belloche A., Motiyenko R.A., McGuire B.A., Xue C., Müller H.S.P., Garrod R.T., Menten K.M., Guillemin J.C. 2022, A&A, 663, A132 https://doi.org/10.1051/0004-6361/202243172

Frequency units

Intensity units

Temperature (K)

Frequency limits

The partition function does not account for the relative energy of 3.16 kJ/mol of Z isomer with respect to E conformer

T(K)	Q_t	Q_rot	Q_vib
300.0	259017.536	42855.317	6.044
225.0	95700.764	27884.838	3.432
150.0	29775.556	15160.67	1.964
75.0	6416.907	5351.882	1.199
37.5	1937.348	1891.941	1.024
18.75	670.391	669.721	1.001
9.375	237.536	237.536	1.0

Detailed specifications are provided in the documentation of the SPFIT/SPCAT programs. See, for example, the CDMS website.

Theoretical values (DFT calculations): Margulès L., Remijan A., Belloche A., Motiyenko R.A., McGuire B.A., Xue C., Müller H.S.P., Garrod R.T., Menten K.M., Guillemin J.C. 2022, A&A, 663, A132 https://doi.org/10.1051/0004-6361/202243172