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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

B2PLYP=FULLultrafine/aug-cc-pVTZ


Point group is D3h
Atom Internal
x (Å) y (Å) z (Å)
C1 1.2364 0.7139 0.0000
C2 -1.2364 0.7139 0.0000
C3 0.0000 -1.4277 0.0000
N4 0.0000 1.3344 0.0000
N5 -1.1557 -0.6672 0.0000
N6 1.1557 -0.6672 0.0000
O7 2.2822 1.3176 0.0000
O8 -2.2822 1.3176 0.0000
O9 0.0000 -2.6353 0.0000
H10 0.0000 2.3418 0.0000
H11 -2.0281 -1.1709 0.0000
H12 2.0281 -1.1709 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.4729 2.4729 1.3834 2.7622 1.3834 1.2076 3.5701 3.5701 2.0442 3.7695 2.0442
C2 2.4729 2.4729 1.3834 1.3834 2.7622 3.5701 1.2076 3.5701 2.0442 2.0442 3.7695
C3 2.4729 2.4729 2.7622 1.3834 1.3834 3.5701 3.5701 1.2076 3.7695 2.0442 2.0442
N4 1.3834 1.3834 2.7622 2.3113 2.3113 2.2823 2.2823 3.9697 1.0073 3.2233 3.2233
N5 2.7622 1.3834 1.3834 2.3113 2.3113 3.9697 2.2823 2.2823 3.2233 1.0073 3.2233
N6 1.3834 2.7622 1.3834 2.3113 2.3113 2.2823 3.9697 2.2823 3.2233 3.2233 1.0073
O7 1.2076 3.5701 3.5701 2.2823 3.9697 2.2823 4.5644 4.5644 2.5015 4.9771 2.5015
O8 3.5701 1.2076 3.5701 2.2823 2.2823 3.9697 4.5644 4.5644 2.5015 2.5015 4.9771
O9 3.5701 3.5701 1.2076 3.9697 2.2823 2.2823 4.5644 4.5644 4.9771 2.5015 2.5015
H10 2.0442 2.0442 3.7695 1.0073 3.2233 3.2233 2.5015 2.5015 4.9771 4.0561 4.0561
H11 3.7695 2.0442 2.0442 3.2233 1.0073 3.2233 4.9771 2.5015 2.5015 4.0561 4.0561
H12 2.0442 3.7695 2.0442 3.2233 3.2233 1.0073 2.5015 4.9771 2.5015 4.0561 4.0561
Maximum atom distance is 4.9771Å 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 126.694 C1 N6 C3 126.694
C2 N5 C3 126.694 N4 C1 N6 113.306
N4 C1 O7 123.347 N4 C2 N5 113.306
N4 C2 O8 123.347 N5 C2 O8 123.347
N5 C3 N6 113.306 N5 C3 O9 123.347
N6 C1 O7 123.347 N6 C3 O9 123.347
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 116.653 C1 N6 H12 116.653
C2 N4 H10 116.653 C2 N5 H11 116.653
C3 N5 H11 116.653 C3 N6 H12 116.653

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