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