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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

B3LYP/aug-cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3967 0.0000   1.3967 0.0000 0.0000
C2 1.2096 -0.6984 0.0000   -0.6984 1.2096 0.0000
C3 -1.2096 -0.6984 0.0000   -0.6984 -1.2096 0.0000
N4 0.0000 -1.4389 0.0000   -1.4389 0.0000 0.0000
N5 1.2462 0.7195 0.0000   0.7195 1.2462 0.0000
N6 -1.2462 0.7195 0.0000   0.7195 -1.2462 0.0000
H7 0.0000 2.4261 0.0000   2.4261 0.0000 0.0000
H8 2.1010 -1.2130 0.0000   -1.2130 2.1010 0.0000
H9 -2.1010 -1.2130 0.0000   -1.2130 -2.1010 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 H7 H8 H9
C1 2.4192 2.4192 2.8357 1.4183 1.4183 1.0293 3.3504 3.3504
C2 2.4192 2.4192 1.4183 1.4183 2.8357 3.3504 1.0293 3.3504
C3 2.4192 2.4192 1.4183 2.8357 1.4183 3.3504 3.3504 1.0293
N4 2.8357 1.4183 1.4183 2.4923 2.4923 3.8650 2.1132 2.1132
N5 1.4183 1.4183 2.8357 2.4923 2.4923 2.1132 2.1132 3.8650
N6 1.4183 2.8357 1.4183 2.4923 2.4923 2.1132 3.8650 2.1132
H7 1.0293 3.3504 3.3504 3.8650 2.1132 2.1132 4.2021 4.2021
H8 3.3504 1.0293 3.3504 2.1132 2.1132 3.8650 4.2021 4.2021
H9 3.3504 3.3504 1.0293 2.1132 3.8650 2.1132 4.2021 4.2021
Maximum atom distance is 4.2021Å 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 117.047 C1 N6 C3 117.047
C2 N4 C3 117.047 N4 C2 N5 122.953
N4 C3 N6 122.953 N5 C1 N6 122.953
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N4 C2 H8 118.523 N4 C3 H9 118.523
N5 C1 H7 118.523 N5 C2 H8 118.523
N6 C1 H7 118.523 N6 C3 H9 118.523

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