An ab initio study of pyruvic acid

P. Tarakeshwar, S. Manogaran

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


The geometries and vibrational frequencies of two conformers of pyruvic acid have been obtained at the ab initio second order Möller-Plesset level of theory using the 6-311++G** basis set. While the calculated geometries have been compared to the experimental microwave data, the vibrational frequencies have been assigned, using the experimental gas phase IR spectra of 13 isotopes of pyruvic acid by a recently developed scaling procedure (IRPROG). An attempt has been made to explain the stability of the eclipsed conformation over the staggered conformation of pyruvic acid by taking account of the molecular orbitals.

Original languageEnglish (US)
Pages (from-to)51-56
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
StatePublished - Apr 14 1998
Externally publishedYes


  • Ab initio calculations
  • Möller-Plesset
  • Pyruvic acid

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


Dive into the research topics of 'An ab initio study of pyruvic acid'. Together they form a unique fingerprint.

Cite this