Abstract
The methyl vinyl sulfide (MVS) molecule is investigated by means of the nonempirical HF SCF calculation with full optimization of its geometry (basis sets 6–31G* for sulfur and 6–31G for other atoms). Energy difference for the cis (θ = 0°) and gauche (θ = 134.4°) rotational isomers is 207.2 cm−1. The most conformationally sensitive MOs are determined. Dipole moments and vibrational spectra for MVS are measured and also calculated for both isomers.
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