ON THE REASSIGNMENT OF VIBRATIONAL FREQUENCIES OF MALONALDEHYDE

Vibrational frequencies of malonaldehyde and two of its deuterated iso topes have been reassigned with the aid of theoretical frequencies at MP2/6-31G//MP2/6-31G* level with augmented diffused and polarized fun ctions on the hydrogen bonded proton. By normal mode analysis using th e cartesian force constants from ab initio calculations and from the c omparison of the calculated and observed intensities a new assignment has been suggested for malonaldehyde and its deuterated isotopes. (C) 1998 Elsevier Science B.V. All rights reserved.