Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields

Ab initio caculations of the vibrational circular dichroism (VCD) spectra of 2,3-trans-d2-oxirane (1), 1,2-trans-d2-cyclopropane (2), 1-13C-1,2,3-anti-d3-cyclopropane (3), and propylene oxide (4) based on [5s4p2d/3s2p] MP2 harmonic force fields are reported. The results are in perfect qualitative and good quantitative agreement with existing experimental VCD spectra except in the CH stretching region of 4 where Fermi resonance occurs. Calculations for 1–3 using a larger [8s6p3d/6s3p] basis set exhibit insensitivity to a substantial increase in basis set size.