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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

B2PLYP/cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3964 0.0000   0.0000 1.3964 0.0000
C2 1.2093 -0.6982 0.0000   1.2093 -0.6982 0.0000
C3 -1.2093 -0.6982 0.0000   -1.2093 -0.6982 0.0000
N4 0.0000 -1.4405 0.0000   0.0000 -1.4405 0.0000
N5 1.2475 0.7202 0.0000   1.2475 0.7202 0.0000
N6 -1.2475 0.7202 0.0000   -1.2475 0.7202 0.0000
H7 0.0000 2.4260 0.0000   0.0000 2.4260 0.0000
H8 2.1010 -1.2130 0.0000   2.1010 -1.2130 0.0000
H9 -2.1010 -1.2130 0.0000   -2.1010 -1.2130 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 H7 H8 H9
C1 2.4186 2.4186 2.8369 1.4190 1.4190 1.0296 3.3501 3.3501
C2 2.4186 2.4186 1.4190 1.4190 2.8369 3.3501 1.0296 3.3501
C3 2.4186 2.4186 1.4190 2.8369 1.4190 3.3501 3.3501 1.0296
N4 2.8369 1.4190 1.4190 2.4950 2.4950 3.8665 2.1132 2.1132
N5 1.4190 1.4190 2.8369 2.4950 2.4950 2.1132 2.1132 3.8665
N6 1.4190 2.8369 1.4190 2.4950 2.4950 2.1132 3.8665 2.1132
H7 1.0296 3.3501 3.3501 3.8665 2.1132 2.1132 4.2019 4.2019
H8 3.3501 1.0296 3.3501 2.1132 2.1132 3.8665 4.2019 4.2019
H9 3.3501 3.3501 1.0296 2.1132 3.8665 2.1132 4.2019 4.2019
Maximum atom distance is 4.2019Å 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 116.917 C1 N6 C3 116.917
C2 N4 C3 116.917 N4 C2 N5 123.083
N4 C3 N6 123.083 N5 C1 N6 123.083
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N4 C2 H8 118.458 N4 C3 H9 118.458
N5 C1 H7 118.458 N5 C2 H8 118.458
N6 C1 H7 118.458 N6 C3 H9 118.458

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