return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/TZVP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2929 0.0000   0.0000 1.2929 0.0000
C2 1.1197 -0.6464 0.0000   1.1197 -0.6464 0.0000
C3 -1.1197 -0.6464 0.0000   -1.1197 -0.6464 0.0000
N4 0.0000 -1.3684 0.0000   0.0000 -1.3684 0.0000
N5 1.1851 0.6842 0.0000   1.1851 0.6842 0.0000
N6 -1.1851 0.6842 0.0000   -1.1851 0.6842 0.0000
H7 0.0000 2.3779 0.0000   0.0000 2.3779 0.0000
H8 2.0593 -1.1889 0.0000   2.0593 -1.1889 0.0000
H9 -2.0593 -1.1889 0.0000   -2.0593 -1.1889 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 H7 H8 H9
C1 2.2394 2.2394 2.6613 1.3323 1.3323 1.0850 3.2249 3.2249
C2 2.2394 2.2394 1.3323 1.3323 2.6613 3.2249 1.0850 3.2249
C3 2.2394 2.2394 1.3323 2.6613 1.3323 3.2249 3.2249 1.0850
N4 2.6613 1.3323 1.3323 2.3702 2.3702 3.7463 2.0671 2.0671
N5 1.3323 1.3323 2.6613 2.3702 2.3702 2.0671 2.0671 3.7463
N6 1.3323 2.6613 1.3323 2.3702 2.3702 2.0671 3.7463 2.0671
H7 1.0850 3.2249 3.2249 3.7463 2.0671 2.0671 4.1186 4.1186
H8 3.2249 1.0850 3.2249 2.0671 2.0671 3.7463 4.1186 4.1186
H9 3.2249 3.2249 1.0850 2.0671 3.7463 2.0671 4.1186 4.1186
Maximum atom distance is 4.1186Å between atoms H8 and H9.
picture of 1,3,5-Triazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 C2 114.373 C1 N6 C3 114.373
C2 N4 C3 114.373 N4 C2 N5 125.627
N4 C3 N6 125.627 N5 C1 N6 125.627
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N4 C2 H8 117.186 N4 C3 H9 117.186
N5 C1 H7 117.186 N5 C2 H8 117.186
N6 C1 H7 117.186 N6 C3 H9 117.186

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