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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/aug-cc-pVDZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2355 0.7133 0.0000   0.7133 1.2355 0.0000
C2 -1.2355 0.7133 0.0000   0.7133 -1.2355 0.0000
C3 0.0000 -1.4266 0.0000   -1.4266 0.0000 0.0000
N4 0.0000 1.3356 0.0000   1.3356 0.0000 0.0000
N5 -1.1567 -0.6678 0.0000   -0.6678 -1.1567 0.0000
N6 1.1567 -0.6678 0.0000   -0.6678 1.1567 0.0000
O7 2.2825 1.3178 0.0000   1.3178 2.2825 0.0000
O8 -2.2825 1.3178 0.0000   1.3178 -2.2825 0.0000
O9 0.0000 -2.6356 0.0000   -2.6356 0.0000 0.0000
H10 0.0000 2.3459 0.0000   2.3459 0.0000 0.0000
H11 -2.0316 -1.1729 0.0000   -1.1729 -2.0316 0.0000
H12 2.0316 -1.1729 0.0000   -1.1729 2.0316 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.4709 2.4709 1.3833 2.7622 1.3833 1.2090 3.5695 3.5695 2.0474 3.7725 2.0474
C2 2.4709 2.4709 1.3833 1.3833 2.7622 3.5695 1.2090 3.5695 2.0474 2.0474 3.7725
C3 2.4709 2.4709 2.7622 1.3833 1.3833 3.5695 3.5695 1.2090 3.7725 2.0474 2.0474
N4 1.3833 1.3833 2.7622 2.3133 2.3133 2.2826 2.2826 3.9712 1.0103 3.2280 3.2280
N5 2.7622 1.3833 1.3833 2.3133 2.3133 3.9712 2.2826 2.2826 3.2280 1.0103 3.2280
N6 1.3833 2.7622 1.3833 2.3133 2.3133 2.2826 3.9712 2.2826 3.2280 3.2280 1.0103
O7 1.2090 3.5695 3.5695 2.2826 3.9712 2.2826 4.5650 4.5650 2.5033 4.9815 2.5033
O8 3.5695 1.2090 3.5695 2.2826 2.2826 3.9712 4.5650 4.5650 2.5033 2.5033 4.9815
O9 3.5695 3.5695 1.2090 3.9712 2.2826 2.2826 4.5650 4.5650 4.9815 2.5033 2.5033
H10 2.0474 2.0474 3.7725 1.0103 3.2280 3.2280 2.5033 2.5033 4.9815 4.0632 4.0632
H11 3.7725 2.0474 2.0474 3.2280 1.0103 3.2280 4.9815 2.5033 2.5033 4.0632 4.0632
H12 2.0474 3.7725 2.0474 3.2280 3.2280 1.0103 2.5033 4.9815 2.5033 4.0632 4.0632
Maximum atom distance is 4.9815Å 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 126.531 C1 N6 C3 126.531
C2 N5 C3 126.531 N4 C1 N6 113.469
N4 C1 O7 123.266 N4 C2 N5 113.469
N4 C2 O8 123.266 N5 C2 O8 123.266
N5 C3 N6 113.469 N5 C3 O9 123.266
N6 C1 O7 123.266 N6 C3 O9 123.266
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 116.734 C1 N6 H12 116.734
C2 N4 H10 116.734 C2 N5 H11 116.734
C3 N5 H11 116.734 C3 N6 H12 116.734

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