Abstract
The general harmonic force fields of the syn, gauche and anti rotamers and the internal rotation in vinyl mercaptan have been studied using STO/4.31 G orbitals. The syn and gauche rotamers are found to be stable with the syn rotamer 1.9 kJ mol −1 lower in energy. The computed vibrational frequencies of the three rotamers are very similar and higher than the observed infra red frequencies. A one dimensional treatment of the internal rotation shows this vibration to be very anharmonic for the gauche retainer.
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