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 C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-) 1A1' D3H

1910171554
InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1 INChIKey=MGNCLNQXLYJVJD-UHFFFAOYSA-N

MP2/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2899 0.0000   0.0000 1.2899 0.0000
C2 1.1171 -0.6450 0.0000   1.1171 -0.6450 0.0000
C3 -1.1171 -0.6450 0.0000   -1.1171 -0.6450 0.0000
N4 0.0000 -1.3736 0.0000   0.0000 -1.3736 0.0000
N5 -1.1896 0.6868 0.0000   -1.1896 0.6868 0.0000
N6 1.1896 0.6868 0.0000   1.1896 0.6868 0.0000
Cl7 0.0000 3.0092 0.0000   0.0000 3.0092 0.0000
Cl8 2.6060 -1.5046 0.0000   2.6060 -1.5046 0.0000
Cl9 -2.6060 -1.5046 0.0000   -2.6060 -1.5046 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 Cl7 Cl8 Cl9
C1 2.2342 2.2342 2.6635 1.3337 1.3337 1.7193 3.8211 3.8211
C2 2.2342 2.2342 1.3337 2.6635 1.3337 3.8211 1.7193 3.8211
C3 2.2342 2.2342 1.3337 1.3337 2.6635 3.8211 3.8211 1.7193
N4 2.6635 1.3337 1.3337 2.3792 2.3792 4.3828 2.6093 2.6093
N5 1.3337 2.6635 1.3337 2.3792 2.3792 2.6093 4.3828 2.6093
N6 1.3337 1.3337 2.6635 2.3792 2.3792 2.6093 2.6093 4.3828
Cl7 1.7193 3.8211 3.8211 4.3828 2.6093 2.6093 5.2121 5.2121
Cl8 3.8211 1.7193 3.8211 2.6093 4.3828 2.6093 5.2121 5.2121
Cl9 3.8211 3.8211 1.7193 2.6093 2.6093 4.3828 5.2121 5.2121
Maximum atom distance is 5.2121Å between atoms Cl8 and Cl9.
picture of 1,3,5-Triazine, 2,4,6-trichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N5 C3 113.769 C1 N6 C2 113.769
C2 N4 C3 113.769 N4 C2 N5 63.116
N4 C2 N6 126.231 N4 C2 Cl8 116.884
N4 C3 Cl9 116.884 N5 C1 N6 126.231
N5 C1 Cl7 116.884 N5 C3 Cl9 116.884
N6 C1 Cl7 116.884 N6 C2 Cl8 116.884

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