a-s-CH2DCH2OH
anti-Ethanol, symmetrically monodeuterated on methyl group
Species tag 047518
Version1*
Date of EntryAug. 2015
ContributorH. S. P. Müller
A. Walters

The anti conformer of ethanol is lower in energy than the symmetric and antisymmetric combinations of the gauche conformer by 39.49 and 42.77 cm–1, respectively, as determined for the main isotopolog by
(1) J. C. Pearson, C. S. Brauer, and B. J. Drouin, 2008, J. Mol. Spectrosc. 251, 394.
These conformers are caused by the large amplitude motion of the OH-group. Even though there is extensive internal rotation interaction between the anti and the gauche conformers, the energy differences permit these interactions to be neglected for transitions with low quantum numbers; in practice, for transitions with J + 2Ka ≤ 32; in the case of the methyl monodeuterated isotopolog, the value may be slightly larger, at least at low values of Ka. The analysis was restricted to such transitions because these are the ones most likely to be observed by radioastronomical means. The internal rotation of the methyl group is actually frozen out for isotopologs with at least one D in the methyl group. This leads to two distinguishable conformers for the CH2D isotopolog. Data of both conformers appear in separate entries. The data have been summaried by
(2) A. Walters, M. Schäfer, M. Ordu, F. Lewen, S. Schlemmer, and H. S. P. Müller, 2015, J. Mol. Spectrosc. 314, 6.
Additional microwave frequencies have been reported by
(3) J. P. Culot, 1971, PhD thesis, Université Catolique Louvain.
Predictions with J + 2Ka > 32 should be viewed with caution. The predictions have been truncated at J = 60 and Ka = 10.
Note: The partition function does not take into account the gauche-conformers. Therefore, scaled partition function values are available. The scaling factors were taken from the main isotopolog and refer to the ground vibrational state (anti plus gauche conformers versus only the anti conformer). The correction should be quite good. The first excited methyl and OH torsional modes are both about 250 cm–1 above ground for the main isotolog, and this value may differ somewhat for the deuterated isotopologs.
The dipole moment was assumed to agree with that of the main species. This assumption should be very good for the large b dipole moment component, but may be very different for the almost vanishing a dipole moment component. The values were taken from
(4) M. Takano, Y. Sasada, and T. Satoh, 1968, J. Mol. Spectrosc. 26, 157.

Lines Listed3095
Frequency / GHz< 1000
Max. J60
log STR0-7.7
log STR1-6.0
Isotope Corr.-3.819
Egy / (cm–1)0.0
 µa / D0.046
 µb / D1.438
 µc / D 
 A / MHz34547.08
 B / MHz8627.59
 C / MHz7568.11
 Q(300.0)18487.1715
 Q(225.0)12003.4674
 Q(150.0)6532.4077
 Q(75.00)2310.2772
 Q(37.50)817.9136
 Q(18.75)290.0665
 Q(9.375)103.2061
 Q(5.000)40.6506
 Q(2.725)16.6885
detected in ISM/CSMyes


Database maintained by Holger S. P. Müller and Sven Thorwirth, programming by D. Roth and F. Schlöder