C6H3N3O6-1

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1,3,5-trinitrobenzene

Experimental GED (+IR+Raman) re structure <bib id="KhaikinJSC2015" />:


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1,3,5-trinitrobenzene GED (+IR+Raman) re D3h structure 

C -0.962571271989 -0.963443850308 0.000000000000 C 0.365555312499 -1.363254775088 0.000000000000 C 1.315967024761 -0.353063418366 -0.000000000000 C 0.998150150087 0.997033405633 -0.000000000000 C -0.351907083648 1.315018414145 -0.000000000000 C -1.362216793463 0.364732514926 0.000000000000 N -2.007943972020 -2.006863668996 -0.000000000000 O -3.167879944472 -1.628778308512 0.000000000000 O -1.632028195764 -3.167504582096 -0.000000000000 N 2.742948796548 -0.734182852385 0.000000000000 O 3.558553133229 0.173115095363 -0.000000000000 O 2.997568054432 -1.927316974567 0.000000000000 N -0.735338857805 2.741380596260 0.000000000000 O -1.928884097697 2.994065697387 -0.000000000000 O 0.170635973185 3.558454402970 0.000000000000 H 0.641525278759 -2.397053874392 0.000000000000 H 1.755461449365 1.752929956747 -0.000000000000 H -2.395498059000 0.642635063116 0.000000000000

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