C3H3NO3-1

Propargyl nitrate, HC≡C-CH₂-ONO₂

Structure

GED

In gas phase at room temperature the compound exists as a mixture of gauche (C₁) and anti (C_s) conformers. Refined from GED data amount of anti conformer is 69(2) %. Experimental r_e structures of both conformers <bib id="KlapoentkeZBN2013" />:

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GED r_e for both conformers H -3.925306900 -0.777906100 -2.852349900 C -3.355960300 -0.934247800 -1.947029400 C -2.723361100 -1.107958600 -0.941130600 C -1.955310400 -1.318864200 0.280150200 O -0.537708100 -1.306770900 0.000000000 N 0.000000000 0.000000000 0.000000000 O 1.190912000 0.000000000 0.000000000 O -0.801662100 0.907448100 0.000000000 H -2.378929100 -2.249418400 0.707960700 H -2.370381000 -0.458916900 0.842833600 H -3.168321300 -4.817840600 6.000000200 C -2.826276100 -3.792555900 6.000000100 C -2.446241100 -2.653396300 6.000000000 C -1.987998000 -1.279807200 5.999999900 O -0.540998000 -1.289117200 6.000000000 N 0.000000000 0.000000000 6.000000000 O 1.190879400 0.000000000 6.000000000 O -0.799510900 0.914620100 6.000000000 H -2.353492000 -0.742424500 6.897797000 H -2.353491800 -0.742424700 5.102202500

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