Abstract
The molecular structure of 3-methylthiophene ▪ has been determined by gas electron diffraction (GED) combined with microwave (MW) spectroscopic data. Ab initio calculations at the HF 3–21 G∗ level were carried out and used as structural constraints in the data analysis. The torsional vibration of the methyl group was treated as a large-amplitude motion. The structural parameters were determined to be: r g ( S C 2) = 1.719(2) A ̊ , r g ( C 2 C 3) = 1.370(3) A ̊ , r g ( C 3 C 6) = 1.497(6) A ̊ , r g ( C 2 H) = 1.101(5) A ̊ , ∠CSC = 91.6(2)°, ∠SC 2C 3 = 113.3(5)°, ∠SC 5C 4 = 111.3(3)°, ∠C 2C 3C 6 = 123.2(11)° and ∠C 3C 6H = 112(2)°. The values of r(SC 2) − r(SC 5) and r(C 2C 3) − r(C 4C 5) were fixed at the 3–21G∗ value of 0.002Å. Parenthesized values are the estimated limits of error (3σ) referring to the last significant digit.
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