C2H2ClNS-1

Chloromethyl thiocyanate, CH₂Cl–SCN.

Structure

GED

Experimental r_e structure <bib id="MartinezPCCP2015" />.

Most stable gauche conformer (89(3) % @ 337K):
<jmol>

<jmolApplet>
 <inlineContents>

7 Gauche C 0.000000000000 0.000000000000 0.000000000000 S 1.804655914025 0.000000000000 0.000000000000 C 2.092826950835 1.666625671047 0.000000000000 N 2.326514202099 2.801560048665 0.004581959091 Cl -0.704614597813 0.505607826393 -1.538813374705 H -0.342045638194 0.693685100616 0.754791342652 H -0.263107500140 -1.039002890897 0.153151135900

 </inlineContents>
</jmolApplet>

</jmol>

Anti conformer (11(3) % @ 337K):

<jmol>

<jmolApplet>
 <inlineContents>

7 Anti C 0.000000000000 0.000000000000 0.000000000000 S 1.821062774766 0.000000000000 0.000000000000 C 2.012390652900 1.680913209013 0.000000000000 N 2.150594692295 2.832020202101 0.000000000000 Cl -0.044510049626 -1.761099929462 -0.000000000000 H -0.345929472216 0.341102815863 -0.965304122360 H -0.345929472216 0.341102815863 0.965304122360

 </inlineContents>
</jmolApplet>

</jmol>