C6H12N4-1

Urotropine

Experimental GED (+IR) r_e structure <bib id="KhaikinRJPCA2014" />.

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22 GED (+IR) re structure of urotropine

N      0.000000000000    0.000000000000    0.000000000000
N      2.445000000000    0.000000000000    0.000000000000
N      1.222500000000    2.117432112253    0.000000000000
N      1.222500000000    0.705810704084   -1.996334140368
C      1.222500000000   -0.660630885343    0.467136578883
C      0.039126870772    1.389031498796    0.467136578889
C      0.039126870768    0.022589909375   -1.465303649070
C      2.405873129232    1.389031498798    0.467136578883
C      2.405873129228    0.022589909369   -1.465303649070
C      1.222500000003    2.072252293510   -1.465303649070
H      1.222500000000   -1.677393371728    0.100046608604
H      1.222500000000   -0.653455971094    1.548112767615
H      0.045340528789    1.385444041667    1.548112767621
H     -0.841415272056    1.897412741990    0.100046608618
H     -0.841415272056    0.538146066826   -1.822246758296
H      0.045340528778   -0.997760034138   -1.822246758301
H      3.286415272056    1.897412741991    0.100046608604
H      2.399659471222    1.385444041673    1.548112767615
H      2.399659471211   -0.997760034146   -1.822246758296
H      3.286415272056    0.538146066812   -1.822246758301
H      2.109255800846    2.577046079573   -1.822246758296
H      0.335744199166    2.577046079579   -1.822246758301
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