ИСТИНА

2-Nitroethanol molecule has been studied earlier by spectroscopic and QC methods1-3. Conformation but not structural parameters of this molecule were determined experimentally. In our study results of combined analysis of GED intensities, vibrational frequencies1 and rotational constants2 accompanied with QC calculations are reported based on the treatment given in 4. MP2/cc-pVTZ GED+IR+ MW+QC re(С-N), Å 1.496 1.500(3) a re(C-C), Å 1.511 1.515(3) a re(C-O), Å 1.410 1.414(3) a re(N-O3), Å 1.232 1.231(2) b re(N-O4), Å 1.225 1.224(2) b e ONO, ° 125.2 125.2(0.3) e NCC, ° 112.3 111.8(0.7) e CCO10, ° 112.9 112.5(0.7) The most stable rotamer with hydrogen bonding is shown in the Figure. The final structural results are presented in the Table. Values in parentheses are 3σ, upper indexes denote parameters optimized in groups. The barrier height was evaluated as 500±300 cm-1. 1 P.A. Giguère, T. Kawamura, Can. J. Chem., 1971, 49, 3815. 2 K.M. Marstokk, H Møllendal, Acta Chem. Scand., 1996, 50, 505. 3 T. Varnali, I. Hargittai, J.Mol. Struct. (Theochem), 1996, 388, 315. 4 I.V. Kochikov, Yu.I. Tarasov, N. Vogt, V.P. Spiridonov, J.Mol. Struct., 2002, 607, 163.