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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

mPW1PW91/6-31G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2385 0.7151 0.0000   1.2385 0.7151 0.0000
C2 -1.2385 0.7151 0.0000   -1.2385 0.7151 0.0000
C3 0.0000 -1.4302 0.0000   0.0000 -1.4302 0.0000
N4 0.0000 1.3334 0.0000   0.0000 1.3334 0.0000
N5 -1.1547 -0.6667 0.0000   -1.1547 -0.6667 0.0000
N6 1.1547 -0.6667 0.0000   1.1547 -0.6667 0.0000
O7 2.2841 1.3187 0.0000   2.2841 1.3187 0.0000
O8 -2.2841 1.3187 0.0000   -2.2841 1.3187 0.0000
O9 0.0000 -2.6375 0.0000   0.0000 -2.6375 0.0000
H10 0.0000 2.3421 0.0000   0.0000 2.3421 0.0000
H11 -2.0284 -1.1711 0.0000   -2.0284 -1.1711 0.0000
H12 2.0284 -1.1711 0.0000   2.0284 -1.1711 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.4771 2.4771 1.3843 2.7635 1.3843 1.2073 3.5740 3.5740 2.0448 3.7723 2.0448
C2 2.4771 2.4771 1.3843 1.3843 2.7635 3.5740 1.2073 3.5740 2.0448 2.0448 3.7723
C3 2.4771 2.4771 2.7635 1.3843 1.3843 3.5740 3.5740 1.2073 3.7723 2.0448 2.0448
N4 1.3843 1.3843 2.7635 2.3095 2.3095 2.2842 2.2842 3.9709 1.0088 3.2228 3.2228
N5 2.7635 1.3843 1.3843 2.3095 2.3095 3.9709 2.2842 2.2842 3.2228 1.0088 3.2228
N6 1.3843 2.7635 1.3843 2.3095 2.3095 2.2842 3.9709 2.2842 3.2228 3.2228 1.0088
O7 1.2073 3.5740 3.5740 2.2842 3.9709 2.2842 4.5683 4.5683 2.5029 4.9796 2.5029
O8 3.5740 1.2073 3.5740 2.2842 2.2842 3.9709 4.5683 4.5683 2.5029 2.5029 4.9796
O9 3.5740 3.5740 1.2073 3.9709 2.2842 2.2842 4.5683 4.5683 4.9796 2.5029 2.5029
H10 2.0448 2.0448 3.7723 1.0088 3.2228 3.2228 2.5029 2.5029 4.9796 4.0567 4.0567
H11 3.7723 2.0448 2.0448 3.2228 1.0088 3.2228 4.9796 2.5029 2.5029 4.0567 4.0567
H12 2.0448 3.7723 2.0448 3.2228 3.2228 1.0088 2.5029 4.9796 2.5029 4.0567 4.0567
Maximum atom distance is 4.9796Å 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 126.942 C1 N6 C3 126.942
C2 N5 C3 126.942 N4 C1 N6 113.058
N4 C1 O7 123.471 N4 C2 N5 113.058
N4 C2 O8 123.471 N5 C2 O8 123.471
N5 C3 N6 113.058 N5 C3 O9 123.471
N6 C1 O7 123.471 N6 C3 O9 123.471
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 116.529 C1 N6 H12 116.529
C2 N4 H10 116.529 C2 N5 H11 116.529
C3 N5 H11 116.529 C3 N6 H12 116.529

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