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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

B97D3/6-31+G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2500 0.7217 0.0000   0.7217 1.2500 0.0000
C2 -1.2500 0.7217 0.0000   0.7217 -1.2500 0.0000
C3 0.0000 -1.4434 0.0000   -1.4434 0.0000 0.0000
N4 0.0000 1.3450 0.0000   1.3450 0.0000 0.0000
N5 -1.1648 -0.6725 0.0000   -0.6725 -1.1648 0.0000
N6 1.1648 -0.6725 0.0000   -0.6725 1.1648 0.0000
O7 2.3070 1.3320 0.0000   1.3320 2.3070 0.0000
O8 -2.3070 1.3320 0.0000   1.3320 -2.3070 0.0000
O9 0.0000 -2.6639 0.0000   -2.6639 0.0000 0.0000
H10 0.0000 2.3591 0.0000   2.3591 0.0000 0.0000
H11 -2.0430 -1.1795 0.0000   -1.1795 -2.0430 0.0000
H12 2.0430 -1.1795 0.0000   -1.1795 2.0430 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 O7 O8 O9 H10 H11 H12
C1 2.5001 2.5001 1.3968 2.7884 1.3968 1.2205 3.6091 3.6091 2.0600 3.8025 2.0600
C2 2.5001 2.5001 1.3968 1.3968 2.7884 3.6091 1.2205 3.6091 2.0600 2.0600 3.8025
C3 2.5001 2.5001 2.7884 1.3968 1.3968 3.6091 3.6091 1.2205 3.8025 2.0600 2.0600
N4 1.3968 1.3968 2.7884 2.3296 2.3296 2.3071 2.3071 4.0089 1.0141 3.2476 3.2476
N5 2.7884 1.3968 1.3968 2.3296 2.3296 4.0089 2.3071 2.3071 3.2476 1.0141 3.2476
N6 1.3968 2.7884 1.3968 2.3296 2.3296 2.3071 4.0089 2.3071 3.2476 3.2476 1.0141
O7 1.2205 3.6091 3.6091 2.3071 4.0089 2.3071 4.6141 4.6141 2.5253 5.0230 2.5253
O8 3.6091 1.2205 3.6091 2.3071 2.3071 4.0089 4.6141 4.6141 2.5253 2.5253 5.0230
O9 3.6091 3.6091 1.2205 4.0089 2.3071 2.3071 4.6141 4.6141 5.0230 2.5253 2.5253
H10 2.0600 2.0600 3.8025 1.0141 3.2476 3.2476 2.5253 2.5253 5.0230 4.0860 4.0860
H11 3.8025 2.0600 2.0600 3.2476 1.0141 3.2476 5.0230 2.5253 2.5253 4.0860 4.0860
H12 2.0600 3.8025 2.0600 3.2476 3.2476 1.0141 2.5253 5.0230 2.5253 4.0860 4.0860
Maximum atom distance is 5.0230Å 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 127.000 C1 N6 C3 127.000
C2 N5 C3 127.000 N4 C1 N6 113.000
N4 C1 O7 123.500 N4 C2 N5 113.000
N4 C2 O8 123.500 N5 C2 O8 123.500
N5 C3 N6 113.000 N5 C3 O9 123.500
N6 C1 O7 123.500 N6 C3 O9 123.500
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N4 H10 116.500 C1 N6 H12 116.500
C2 N4 H10 116.500 C2 N5 H11 116.500
C3 N5 H11 116.500 C3 N6 H12 116.500

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