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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

wB97X-D/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2396 0.7157 0.0000   1.2396 0.7157 0.0000
C2 -1.2396 0.7157 0.0000   -1.2396 0.7157 0.0000
C3 0.0000 -1.4313 0.0000   0.0000 -1.4313 0.0000
N4 0.0000 1.3356 0.0000   0.0000 1.3356 0.0000
N5 -1.1567 -0.6678 0.0000   -1.1567 -0.6678 0.0000
N6 1.1567 -0.6678 0.0000   1.1567 -0.6678 0.0000
O7 2.2848 1.3191 0.0000   2.2848 1.3191 0.0000
O8 -2.2848 1.3191 0.0000   -2.2848 1.3191 0.0000
O9 0.0000 -2.6383 0.0000   0.0000 -2.6383 0.0000
H10 0.0000 2.3462 0.0000   0.0000 2.3462 0.0000
H11 -2.0319 -1.1731 0.0000   -2.0319 -1.1731 0.0000
H12 2.0319 -1.1731 0.0000   2.0319 -1.1731 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.4791 2.4791 1.3860 2.7670 1.3860 1.2069 3.5757 3.5757 2.0482 3.7776 2.0482
C2 2.4791 2.4791 1.3860 1.3860 2.7670 3.5757 1.2069 3.5757 2.0482 2.0482 3.7776
C3 2.4791 2.4791 2.7670 1.3860 1.3860 3.5757 3.5757 1.2069 3.7776 2.0482 2.0482
N4 1.3860 1.3860 2.7670 2.3134 2.3134 2.2849 2.2849 3.9739 1.0106 3.2284 3.2284
N5 2.7670 1.3860 1.3860 2.3134 2.3134 3.9739 2.2849 2.2849 3.2284 1.0106 3.2284
N6 1.3860 2.7670 1.3860 2.3134 2.3134 2.2849 3.9739 2.2849 3.2284 3.2284 1.0106
O7 1.2069 3.5757 3.5757 2.2849 3.9739 2.2849 4.5696 4.5696 2.5050 4.9845 2.5050
O8 3.5757 1.2069 3.5757 2.2849 2.2849 3.9739 4.5696 4.5696 2.5050 2.5050 4.9845
O9 3.5757 3.5757 1.2069 3.9739 2.2849 2.2849 4.5696 4.5696 4.9845 2.5050 2.5050
H10 2.0482 2.0482 3.7776 1.0106 3.2284 3.2284 2.5050 2.5050 4.9845 4.0638 4.0638
H11 3.7776 2.0482 2.0482 3.2284 1.0106 3.2284 4.9845 2.5050 2.5050 4.0638 4.0638
H12 2.0482 3.7776 2.0482 3.2284 3.2284 1.0106 2.5050 4.9845 2.5050 4.0638 4.0638
Maximum atom distance is 4.9845Å 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 126.857 C1 N6 C3 126.857
C2 N5 C3 126.857 N4 C1 N6 113.143
N4 C1 O7 123.428 N4 C2 N5 113.143
N4 C2 O8 123.428 N5 C2 O8 123.428
N5 C3 N6 113.143 N5 C3 O9 123.428
N6 C1 O7 123.428 N6 C3 O9 123.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 116.572 C1 N6 H12 116.572
C2 N4 H10 116.572 C2 N5 H11 116.572
C3 N5 H11 116.572 C3 N6 H12 116.572

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