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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 C3H3N3O3 (cyanuric acid)
1A1' D3H
1910171554
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) INChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N
wB97X-D/6-31G*
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2396 |
0.7157 |
0.0000 |
|
1.2396 |
0.7157 |
0.0000 |
C2 |
-1.2396 |
0.7157 |
0.0000 |
|
-1.2396 |
0.7157 |
0.0000 |
C3 |
0.0000 |
-1.4313 |
0.0000 |
|
0.0000 |
-1.4313 |
0.0000 |
N4 |
0.0000 |
1.3356 |
0.0000 |
|
0.0000 |
1.3356 |
0.0000 |
N5 |
-1.1567 |
-0.6678 |
0.0000 |
|
-1.1567 |
-0.6678 |
0.0000 |
N6 |
1.1567 |
-0.6678 |
0.0000 |
|
1.1567 |
-0.6678 |
0.0000 |
O7 |
2.2848 |
1.3191 |
0.0000 |
|
2.2848 |
1.3191 |
0.0000 |
O8 |
-2.2848 |
1.3191 |
0.0000 |
|
-2.2848 |
1.3191 |
0.0000 |
O9 |
0.0000 |
-2.6383 |
0.0000 |
|
0.0000 |
-2.6383 |
0.0000 |
H10 |
0.0000 |
2.3462 |
0.0000 |
|
0.0000 |
2.3462 |
0.0000 |
H11 |
-2.0319 |
-1.1731 |
0.0000 |
|
-2.0319 |
-1.1731 |
0.0000 |
H12 |
2.0319 |
-1.1731 |
0.0000 |
|
2.0319 |
-1.1731 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
O7 |
O8 |
O9 |
H10 |
H11 |
H12 |
C1 |
| 2.4791 |
2.4791 |
1.3860 |
2.7670 |
1.3860 |
1.2069 |
3.5757 |
3.5757 |
2.0482 |
3.7776 |
2.0482 |
C2 |
2.4791 |
| 2.4791 |
1.3860 |
1.3860 |
2.7670 |
3.5757 |
1.2069 |
3.5757 |
2.0482 |
2.0482 |
3.7776 |
C3 |
2.4791 |
2.4791 |
| 2.7670 |
1.3860 |
1.3860 |
3.5757 |
3.5757 |
1.2069 |
3.7776 |
2.0482 |
2.0482 |
N4 |
1.3860 |
1.3860 |
2.7670 |
| 2.3134 |
2.3134 |
2.2849 |
2.2849 |
3.9739 |
1.0106 |
3.2284 |
3.2284 |
N5 |
2.7670 |
1.3860 |
1.3860 |
2.3134 |
| 2.3134 |
3.9739 |
2.2849 |
2.2849 |
3.2284 |
1.0106 |
3.2284 |
N6 |
1.3860 |
2.7670 |
1.3860 |
2.3134 |
2.3134 |
| 2.2849 |
3.9739 |
2.2849 |
3.2284 |
3.2284 |
1.0106 |
O7 |
1.2069 |
3.5757 |
3.5757 |
2.2849 |
3.9739 |
2.2849 |
| 4.5696 |
4.5696 |
2.5050 |
4.9845 |
2.5050 |
O8 |
3.5757 |
1.2069 |
3.5757 |
2.2849 |
2.2849 |
3.9739 |
4.5696 |
| 4.5696 |
2.5050 |
2.5050 |
4.9845 |
O9 |
3.5757 |
3.5757 |
1.2069 |
3.9739 |
2.2849 |
2.2849 |
4.5696 |
4.5696 |
| 4.9845 |
2.5050 |
2.5050 |
H10 |
2.0482 |
2.0482 |
3.7776 |
1.0106 |
3.2284 |
3.2284 |
2.5050 |
2.5050 |
4.9845 |
| 4.0638 |
4.0638 |
H11 |
3.7776 |
2.0482 |
2.0482 |
3.2284 |
1.0106 |
3.2284 |
4.9845 |
2.5050 |
2.5050 |
4.0638 |
| 4.0638 |
H12 |
2.0482 |
3.7776 |
2.0482 |
3.2284 |
3.2284 |
1.0106 |
2.5050 |
4.9845 |
2.5050 |
4.0638 |
4.0638 |
|
Maximum atom distance is 4.9845Å
between atoms O9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N4 |
C2 |
126.857 |
|
C1 |
N6 |
C3 |
126.857 |
C2 |
N5 |
C3 |
126.857 |
|
N4 |
C1 |
N6 |
113.143 |
N4 |
C1 |
O7 |
123.428 |
|
N4 |
C2 |
N5 |
113.143 |
N4 |
C2 |
O8 |
123.428 |
|
N5 |
C2 |
O8 |
123.428 |
N5 |
C3 |
N6 |
113.143 |
|
N5 |
C3 |
O9 |
123.428 |
N6 |
C1 |
O7 |
123.428 |
|
N6 |
C3 |
O9 |
123.428 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N4 |
H10 |
116.572 |
|
C1 |
N6 |
H12 |
116.572 |
C2 |
N4 |
H10 |
116.572 |
|
C2 |
N5 |
H11 |
116.572 |
C3 |
N5 |
H11 |
116.572 |
|
C3 |
N6 |
H12 |
116.572 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.