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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

HSEh1PBE/cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2335 0.7122 0.0000   0.7122 1.2335 0.0000
C2 -1.2335 0.7122 0.0000   0.7122 -1.2335 0.0000
C3 0.0000 -1.4243 0.0000   -1.4243 0.0000 0.0000
N4 0.0000 1.3308 0.0000   1.3308 0.0000 0.0000
N5 -1.1525 -0.6654 0.0000   -0.6654 -1.1525 0.0000
N6 1.1525 -0.6654 0.0000   -0.6654 1.1525 0.0000
O7 2.2746 1.3132 0.0000   1.3132 2.2746 0.0000
O8 -2.2746 1.3132 0.0000   1.3132 -2.2746 0.0000
O9 0.0000 -2.6265 0.0000   -2.6265 0.0000 0.0000
H10 0.0000 2.3380 0.0000   2.3380 0.0000 0.0000
H11 -2.0248 -1.1690 0.0000   -1.1690 -2.0248 0.0000
H12 2.0248 -1.1690 0.0000   -1.1690 2.0248 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.4670 2.4670 1.3799 2.7551 1.3799 1.2021 3.5592 3.5592 2.0408 3.7623 2.0408
C2 2.4670 2.4670 1.3799 1.3799 2.7551 3.5592 1.2021 3.5592 2.0408 2.0408 3.7623
C3 2.4670 2.4670 2.7551 1.3799 1.3799 3.5592 3.5592 1.2021 3.7623 2.0408 2.0408
N4 1.3799 1.3799 2.7551 2.3050 2.3050 2.2747 2.2747 3.9573 1.0072 3.2169 3.2169
N5 2.7551 1.3799 1.3799 2.3050 2.3050 3.9573 2.2747 2.2747 3.2169 1.0072 3.2169
N6 1.3799 2.7551 1.3799 2.3050 2.3050 2.2747 3.9573 2.2747 3.2169 3.2169 1.0072
O7 1.2021 3.5592 3.5592 2.2747 3.9573 2.2747 4.5492 4.5492 2.4948 4.9645 2.4948
O8 3.5592 1.2021 3.5592 2.2747 2.2747 3.9573 4.5492 4.5492 2.4948 2.4948 4.9645
O9 3.5592 3.5592 1.2021 3.9573 2.2747 2.2747 4.5492 4.5492 4.9645 2.4948 2.4948
H10 2.0408 2.0408 3.7623 1.0072 3.2169 3.2169 2.4948 2.4948 4.9645 4.0495 4.0495
H11 3.7623 2.0408 2.0408 3.2169 1.0072 3.2169 4.9645 2.4948 2.4948 4.0495 4.0495
H12 2.0408 3.7623 2.0408 3.2169 3.2169 1.0072 2.4948 4.9645 2.4948 4.0495 4.0495
Maximum atom distance is 4.9645Å 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 126.731 C1 N6 C3 126.731
C2 N5 C3 126.731 N4 C1 N6 113.269
N4 C1 O7 123.366 N4 C2 N5 113.269
N4 C2 O8 123.366 N5 C2 O8 123.366
N5 C3 N6 113.269 N5 C3 O9 123.366
N6 C1 O7 123.366 N6 C3 O9 123.366
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 116.634 C1 N6 H12 116.634
C2 N4 H10 116.634 C2 N5 H11 116.634
C3 N5 H11 116.634 C3 N6 H12 116.634

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