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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

LSDA/cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2312 0.7108 0.0000   1.2312 0.7108 0.0000
C2 -1.2312 0.7108 0.0000   -1.2312 0.7108 0.0000
C3 0.0000 -1.4216 0.0000   0.0000 -1.4216 0.0000
N4 0.0000 1.3259 0.0000   0.0000 1.3259 0.0000
N5 -1.1482 -0.6629 0.0000   -1.1482 -0.6629 0.0000
N6 1.1482 -0.6629 0.0000   1.1482 -0.6629 0.0000
O7 2.2756 1.3138 0.0000   2.2756 1.3138 0.0000
O8 -2.2756 1.3138 0.0000   -2.2756 1.3138 0.0000
O9 0.0000 -2.6276 0.0000   0.0000 -2.6276 0.0000
H10 0.0000 2.3451 0.0000   0.0000 2.3451 0.0000
H11 -2.0309 -1.1725 0.0000   -2.0309 -1.1725 0.0000
H12 2.0309 -1.1725 0.0000   2.0309 -1.1725 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.4623 2.4623 1.3762 2.7475 1.3762 1.2060 3.5582 3.5582 2.0461 3.7667 2.0461
C2 2.4623 2.4623 1.3762 1.3762 2.7475 3.5582 1.2060 3.5582 2.0461 2.0461 3.7667
C3 2.4623 2.4623 2.7475 1.3762 1.3762 3.5582 3.5582 1.2060 3.7667 2.0461 2.0461
N4 1.3762 1.3762 2.7475 2.2964 2.2964 2.2756 2.2756 3.9535 1.0192 3.2197 3.2197
N5 2.7475 1.3762 1.3762 2.2964 2.2964 3.9535 2.2756 2.2756 3.2197 1.0192 3.2197
N6 1.3762 2.7475 1.3762 2.2964 2.2964 2.2756 3.9535 2.2756 3.2197 3.2197 1.0192
O7 1.2060 3.5582 3.5582 2.2756 3.9535 2.2756 4.5512 4.5512 2.4984 4.9727 2.4984
O8 3.5582 1.2060 3.5582 2.2756 2.2756 3.9535 4.5512 4.5512 2.4984 2.4984 4.9727
O9 3.5582 3.5582 1.2060 3.9535 2.2756 2.2756 4.5512 4.5512 4.9727 2.4984 2.4984
H10 2.0461 2.0461 3.7667 1.0192 3.2197 3.2197 2.4984 2.4984 4.9727 4.0618 4.0618
H11 3.7667 2.0461 2.0461 3.2197 1.0192 3.2197 4.9727 2.4984 2.4984 4.0618 4.0618
H12 2.0461 3.7667 2.0461 3.2197 3.2197 1.0192 2.4984 4.9727 2.4984 4.0618 4.0618
Maximum atom distance is 4.9727Å 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 126.910 C1 N6 C3 126.910
C2 N5 C3 126.910 N4 C1 N6 113.090
N4 C1 O7 123.455 N4 C2 N5 113.090
N4 C2 O8 123.455 N5 C2 O8 123.455
N5 C3 N6 113.090 N5 C3 O9 123.455
N6 C1 O7 123.455 N6 C3 O9 123.455
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 116.545 C1 N6 H12 116.545
C2 N4 H10 116.545 C2 N5 H11 116.545
C3 N5 H11 116.545 C3 N6 H12 116.545

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