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Geometry for C3H3N3O3 (cyanuric acid) 1A1' D3H

1910171554
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) INChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N

B3LYP/STO-3G


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3092 0.7559 0.0000   0.7559 1.3092 0.0000
C2 -1.3092 0.7559 0.0000   0.7559 -1.3092 0.0000
C3 0.0000 -1.5117 0.0000   -1.5117 0.0000 0.0000
N4 0.0000 1.3850 0.0000   1.3850 0.0000 0.0000
N5 -1.1995 -0.6925 0.0000   -0.6925 -1.1995 0.0000
N6 1.1995 -0.6925 0.0000   -0.6925 1.1995 0.0000
O7 2.3920 1.3810 0.0000   1.3810 2.3920 0.0000
O8 -2.3920 1.3810 0.0000   1.3810 -2.3920 0.0000
O9 0.0000 -2.7621 0.0000   -2.7621 0.0000 0.0000
H10 0.0000 2.4286 0.0000   2.4286 0.0000 0.0000
H11 -2.1033 -1.2143 0.0000   -1.2143 -2.1033 0.0000
H12 2.1033 -1.2143 0.0000   -1.2143 2.1033 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.6183 2.6183 1.4525 2.8967 1.4525 1.2504 3.7536 3.7536 2.1242 3.9403 2.1242
C2 2.6183 2.6183 1.4525 1.4525 2.8967 3.7536 1.2504 3.7536 2.1242 2.1242 3.9403
C3 2.6183 2.6183 2.8967 1.4525 1.4525 3.7536 3.7536 1.2504 3.9403 2.1242 2.1242
N4 1.4525 1.4525 2.8967 2.3989 2.3989 2.3920 2.3920 4.1471 1.0436 3.3437 3.3437
N5 2.8967 1.4525 1.4525 2.3989 2.3989 4.1471 2.3920 2.3920 3.3437 1.0436 3.3437
N6 1.4525 2.8967 1.4525 2.3989 2.3989 2.3920 4.1471 2.3920 3.3437 3.3437 1.0436
O7 1.2504 3.7536 3.7536 2.3920 4.1471 2.3920 4.7841 4.7841 2.6114 5.1907 2.6114
O8 3.7536 1.2504 3.7536 2.3920 2.3920 4.1471 4.7841 4.7841 2.6114 2.6114 5.1907
O9 3.7536 3.7536 1.2504 4.1471 2.3920 2.3920 4.7841 4.7841 5.1907 2.6114 2.6114
H10 2.1242 2.1242 3.9403 1.0436 3.3437 3.3437 2.6114 2.6114 5.1907 4.2065 4.2065
H11 3.9403 2.1242 2.1242 3.3437 1.0436 3.3437 5.1907 2.6114 2.6114 4.2065 4.2065
H12 2.1242 3.9403 2.1242 3.3437 3.3437 1.0436 2.6114 5.1907 2.6114 4.2065 4.2065
Maximum atom distance is 5.1907Å between atoms O7 and H11.
picture of cyanuric acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 C2 128.664 C1 N6 C3 128.664
C2 N5 C3 128.664 N4 C1 N6 111.336
N4 C1 O7 124.332 N4 C2 N5 111.336
N4 C2 O8 124.332 N5 C2 O8 124.332
N5 C3 N6 111.336 N5 C3 O9 124.332
N6 C1 O7 124.332 N6 C3 O9 124.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 115.668 C1 N6 H12 115.668
C2 N4 H10 115.668 C2 N5 H11 115.668
C3 N5 H11 115.668 C3 N6 H12 115.668

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.