C3N2O3-1

Carbonyl Diisocyanate CO(NCO)₂

Experimental GED r_e structure <bib id="KlapoetkeJPCA2016" />:

syn-syn (66 <math>\pm</math> 3 % @ 273 K)

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8 syn-syn C -0.000000000000 -0.228094054700 0.000000000000 O -0.000000000000 -1.423814439045 0.000000000000 N 1.111974912020 0.608979328273 0.000000000000 N -1.111974912020 0.608979328273 0.000000000000 C 2.271219123078 0.252862303367 0.000000000000 C -2.271219123078 0.252862303367 0.000000000000 O 3.407140047643 0.074619296799 0.000000000000 O -3.407140047643 0.074619296799 0.000000000000

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syn-anti (34 <math>\pm</math> 3 % @ 273 K)

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8 syn-anti C 0.029280686104 -0.855125648982 0.000000000000 O 0.595695028031 -1.902407520349 0.000000000000 N 0.637852218046 0.414678919465 0.000000000000 N -1.353461316465 -0.727534944214 0.000000000000 C 1.828977881107 0.639355850748 0.000000000000 C -2.030707269191 0.281232845661 0.000000000000 O 2.930683398822 0.965230163137 0.000000000000 O -2.770506209129 1.161960645110 0.000000000000

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