Vibrational spectra, ab initio calculations and vibrational assignments of 3-butyn-1-ol

Quantum-chemical calculations have been carried out at the MP2 and B3LYP levels with a variety of basis sets. The calculations revealed that gg was the low energy conformer and CBS-QB3 calculations suggested the gg conformer was more stable by 5.4 and 4.2 kJ mol−1 relative to ag and aa, respectively, in the vapour. Vibrational wavenumbers and infrared and Raman band intensities for the three low energy conformers are reported from B3LYP/cc-pVTZ calculations.