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Geometry for C3H3N3 (1,3,5-Triazine) 1A1' D3H

1910171554
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H INChIKey=JIHQDMXYYFUGFV-UHFFFAOYSA-N

MP3=FULL/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3975 0.0000   1.3975 0.0000 0.0000
C2 1.2102 -0.6987 0.0000   -0.6987 1.2102 0.0000
C3 -1.2102 -0.6987 0.0000   -0.6987 -1.2102 0.0000
N4 0.0000 -1.4381 0.0000   -1.4381 0.0000 0.0000
N5 1.2454 0.7191 0.0000   0.7191 1.2454 0.0000
N6 -1.2454 0.7191 0.0000   0.7191 -1.2454 0.0000
H7 0.0000 2.4281 0.0000   2.4281 0.0000 0.0000
H8 2.1028 -1.2141 0.0000   -1.2141 2.1028 0.0000
H9 -2.1028 -1.2141 0.0000   -1.2141 -2.1028 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 H7 H8 H9
C1 2.4205 2.4205 2.8356 1.4182 1.4182 1.0307 3.3529 3.3529
C2 2.4205 2.4205 1.4182 1.4182 2.8356 3.3529 1.0307 3.3529
C3 2.4205 2.4205 1.4182 2.8356 1.4182 3.3529 3.3529 1.0307
N4 2.8356 1.4182 1.4182 2.4909 2.4909 3.8662 2.1147 2.1147
N5 1.4182 1.4182 2.8356 2.4909 2.4909 2.1147 2.1147 3.8662
N6 1.4182 2.8356 1.4182 2.4909 2.4909 2.1147 3.8662 2.1147
H7 1.0307 3.3529 3.3529 3.8662 2.1147 2.1147 4.2056 4.2056
H8 3.3529 1.0307 3.3529 2.1147 2.1147 3.8662 4.2056 4.2056
H9 3.3529 3.3529 1.0307 2.1147 3.8662 2.1147 4.2056 4.2056
Maximum atom distance is 4.2056Å between atoms H7 and H8.
picture of 1,3,5-Triazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 C2 117.154 C1 N6 C3 117.154
C2 N4 C3 117.154 N4 C2 N5 122.846
N4 C3 N6 122.846 N5 C1 N6 122.846
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N4 C2 H8 118.577 N4 C3 H9 118.577
N5 C1 H7 118.577 N5 C2 H8 118.577
N6 C1 H7 118.577 N6 C3 H9 118.577

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