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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2467 0.7198 0.0000   0.7198 1.2467 0.0000
C2 -1.2467 0.7198 0.0000   0.7198 -1.2467 0.0000
C3 0.0000 -1.4395 0.0000   -1.4395 0.0000 0.0000
N4 0.0000 1.3417 0.0000   1.3417 0.0000 0.0000
N5 -1.1619 -0.6709 0.0000   -0.6709 -1.1619 0.0000
N6 1.1619 -0.6709 0.0000   -0.6709 1.1619 0.0000
O7 2.3006 1.3282 0.0000   1.3282 2.3006 0.0000
O8 -2.3006 1.3282 0.0000   1.3282 -2.3006 0.0000
O9 0.0000 -2.6565 0.0000   -2.6565 0.0000 0.0000
H10 0.0000 2.3580 0.0000   2.3580 0.0000 0.0000
H11 -2.0421 -1.1790 0.0000   -1.1790 -2.0421 0.0000
H12 2.0421 -1.1790 0.0000   -1.1790 2.0421 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.4933 2.4933 1.3932 2.7812 1.3932 1.2169 3.5990 3.5990 2.0586 3.7975 2.0586
C2 2.4933 2.4933 1.3932 1.3932 2.7812 3.5990 1.2169 3.5990 2.0586 2.0586 3.7975
C3 2.4933 2.4933 2.7812 1.3932 1.3932 3.5990 3.5990 1.2169 3.7975 2.0586 2.0586
N4 1.3932 1.3932 2.7812 2.3239 2.3239 2.3006 2.3006 3.9982 1.0163 3.2441 3.2441
N5 2.7812 1.3932 1.3932 2.3239 2.3239 3.9982 2.3006 2.3006 3.2441 1.0163 3.2441
N6 1.3932 2.7812 1.3932 2.3239 2.3239 2.3006 3.9982 2.3006 3.2441 3.2441 1.0163
O7 1.2169 3.5990 3.5990 2.3006 3.9982 2.3006 4.6011 4.6011 2.5205 5.0144 2.5205
O8 3.5990 1.2169 3.5990 2.3006 2.3006 3.9982 4.6011 4.6011 2.5205 2.5205 5.0144
O9 3.5990 3.5990 1.2169 3.9982 2.3006 2.3006 4.6011 4.6011 5.0144 2.5205 2.5205
H10 2.0586 2.0586 3.7975 1.0163 3.2441 3.2441 2.5205 2.5205 5.0144 4.0841 4.0841
H11 3.7975 2.0586 2.0586 3.2441 1.0163 3.2441 5.0144 2.5205 2.5205 4.0841 4.0841
H12 2.0586 3.7975 2.0586 3.2441 3.2441 1.0163 2.5205 5.0144 2.5205 4.0841 4.0841
Maximum atom distance is 5.0144Å between atoms O9 and H10.
picture of cyanuric acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 C2 126.972 C1 N6 C3 126.972
C2 N5 C3 126.972 N4 C1 N6 113.028
N4 C1 O7 123.486 N4 C2 N5 113.028
N4 C2 O8 123.486 N5 C2 O8 123.486
N5 C3 N6 113.028 N5 C3 O9 123.486
N6 C1 O7 123.486 N6 C3 O9 123.486
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 116.514 C1 N6 H12 116.514
C2 N4 H10 116.514 C2 N5 H11 116.514
C3 N5 H11 116.514 C3 N6 H12 116.514

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