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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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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.
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.