aGg'-CH2OHCH2OD
Ethanediol, 1D at O
Species tag 063517
Version1*
Date of EntryJun. 2025
ContributorH. S. P. Müller

Two distinct OD isotopomers exist, which interact, but no tunneling occurs. The aGg' conformer is the one lowest in energy. State number 0 refers to the ODOH variant (D is involved in a hydrogen bond to the 2nd O atom and H is dangling), whereas state number 1 refers to the OHOD variant, in which D and H have exchanged their roles. The experimental transition frequencies were summarized by
(1) J. A. Claus, M. Melosso, A. Maillard, L. Bizzocchi, V. Barone, and C. Puzzarini, 2025, ACS Earth Space Chem. 9, 1267.
A small number of microwave transitions was taken from
(2) W. Caminati and G. Corbelli, 1981, J. Mol. Spectrosc. 90, 572.
The calculation was truncated at J = 60 and 600 GHz. It should be sufficiently accurate for astronomical observations. Great caution is advised for transitions with calculated uncertainties exceeding 0.1 MHz.
The dipole moment components were assumed to agree with those of the main isotopolog, see e062503.

Lines Listed28993
Frequency / GHz< 600
Max. J60
log STR0-9.5
log STR1-6.0
Isotope Corr. 
Egy / (cm–1)0.0, 21.743
 µa / D2.08
 µb / D0.94
 µc / D-0.47
 A / MHz14620.25 / 15126.69
 B / MHz5548.42 / 5311.10
 C / MHz4517.883 / 4412.167
 Q(300.0)88025.6751
 Q(225.0)56192.2815
 Q(150.0)29599.9248
 Q(75.00)9569.9880
 Q(37.50)2921.9381
 Q(18.75)855.4656
 Q(9.375)263.9439
 Q(5.000)100.0711
 Q(2.725)40.6672
detected in ISM/CSMno


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