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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

B3PW91/6-311G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.2763 0.0000   0.0000 1.2763 0.0000
C2 1.1053 -0.6382 0.0000   1.1053 -0.6382 0.0000
C3 -1.1053 -0.6382 0.0000   -1.1053 -0.6382 0.0000
N4 0.0000 -1.3678 0.0000   0.0000 -1.3678 0.0000
N5 -1.1845 0.6839 0.0000   -1.1845 0.6839 0.0000
N6 1.1845 0.6839 0.0000   1.1845 0.6839 0.0000
Cl7 0.0000 2.9972 0.0000   0.0000 2.9972 0.0000
Cl8 2.5956 -1.4986 0.0000   2.5956 -1.4986 0.0000
Cl9 -2.5956 -1.4986 0.0000   -2.5956 -1.4986 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 N5 N6 Cl7 Cl8 Cl9
C1 2.2107 2.2107 2.6441 1.3244 1.3244 1.7208 3.7997 3.7997
C2 2.2107 2.2107 1.3244 2.6441 1.3244 3.7997 1.7208 3.7997
C3 2.2107 2.2107 1.3244 1.3244 2.6441 3.7997 3.7997 1.7208
N4 2.6441 1.3244 1.3244 2.3690 2.3690 4.3649 2.5989 2.5989
N5 1.3244 2.6441 1.3244 2.3690 2.3690 2.5989 4.3649 2.5989
N6 1.3244 1.3244 2.6441 2.3690 2.3690 2.5989 2.5989 4.3649
Cl7 1.7208 3.7997 3.7997 4.3649 2.5989 2.5989 5.1912 5.1912
Cl8 3.7997 1.7208 3.7997 2.5989 4.3649 2.5989 5.1912 5.1912
Cl9 3.7997 3.7997 1.7208 2.5989 2.5989 4.3649 5.1912 5.1912
Maximum atom distance is 5.1912Å between atoms Cl7 and Cl8.
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 113.145 C1 N6 C2 113.145
C2 N4 C3 113.145 N4 C2 N5 63.428
N4 C2 N6 126.855 N4 C2 Cl8 116.572
N4 C3 Cl9 116.572 N5 C1 N6 126.855
N5 C1 Cl7 116.572 N5 C3 Cl9 116.572
N6 C1 Cl7 116.572 N6 C2 Cl8 116.572

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