HTML-Title|g'Gg-1,2-Propanediol
Species tag|076523
Species name|g'Gg-CH3CHOHCH2OH
Species state|1,2-Propanediol, g'Gg conformer
image|
Version|1*
Date of Entry|May 2017
Contributors|H. S. P. Müller
O. Zakharenko
comments|The conformational landscape of 1,2-propanediol
comments|was investigated by quantum chemical calculations
comments|from
comments|(1) F. J. Lovas, D. F. Plusquellic, B. H. Pate,
comments|J. L. Neill, M. T. Muckle, and A. J. Remijan,
comments|2009, J. Mol. Spectrosc. 257, 82.
comments|The aG'g conformer was found to be the lowest one
comments|with the gG'a conformer calculated to be 106 K
comments|higher in energy and the g'G'g conformer 165 K
comments|higher. The g'Gg conformer is the seventh one in
comments|energy, calculated to be 540 K above the lowest.
comments|Several higher lying conformers of 1,2-propanediol
comments|were studied recently by
comments|(2) O. Zakharenko, J.-B. Bossa, F. Lewen, S. Schlemmer,
comments|and H. S. P. Müller,
comments|2017, J. Mol. Spectrosc. 333, 23.
comments|This analysis also included data from (1).
comments|As there are uncertainties concerning the exact energy
comments|differences among the conformers, we treat each conformer
comments|as isolated species.
comments|According to (2), perturbations occur at higher J,
comments|so predictions should be viewed with some caution.
comments|Nevertheless, the predictions are expected to be sufficient
comments|for all astronomical observations. Predictions with
comments|uncertainties larger than 0.3 MHz should also be
comments|viewed with caution.
comments|The dipole moment components are from a quantum chemical
comments|calculation from (1).
Lines Listed|80906
Frequency / GHz|< 1000
Max. J|129
log STR0|-10.0
log STR1|-7.0
Isotope Corr.|-0.0
Egy / (cm1)|0.0
µa / D|0.98
µb / D|0.80
µc / D|1.91
A / MHz|6627.615
B / MHz|4146.281
C / MHz|3363.350
Q(300.0)|91421.8429
Q(225.0)|59336.3687
Q(150.0)|32276.6603
Q(75.00)|11406.3481
Q(37.50)|4033.8787
Q(18.75)|1427.8323
Q(9.375)|506.1270
detected in ISM/CSM|no