The microwave spectrum and molecular structure of methyl selenocyanate.

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The microwave spectra of CH380SeCN, CH378SeCN, CH380Se13CN, CH380SeC15N, sym-CH2D80SeCN, and asym-CH2D80SeCN have been observed. In order to determine the rotational constants of 13CH380SeCN, we used the transition frequencies observed by Landsberg. From these spectra the complete rs coordinates of seven atoms have been calculated using Kraitchman's equation. The structural parameters (bond lengths in Å(1Å=0.1 nm) and angles in degree) are: r(C1–H1)=1.073(4), r(C1–H2)=1.083(6), r(C1–Se)=1.954(7), r(Se–C2)=1.836(11), r(C2–N)=1.162(9), ∠H1–C1–H2=110.6(6), ∠H2–C1–H2′=111.4(3), ∠H1–C1–Se=105.4(5), ∠H2–C1–Se=109.3(6), ∠C1–Se-C2=96.0(11), and ∠Se–C2–N=179.3(15). It was found from the rs structural parameters that the methyl group is at a staggered position with respect to the cyano group, the methyl group does not show C3v symmetry, the bond length of r(Se–C2) is much shorter than that of r(Se–C1), and the chain bond of Se–C2–N is linear.
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