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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
B3LYPultrafine_cp/6-31G*
Point group is D3h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.2460 |
0.7194 |
0.0000 |
C2 |
-1.2460 |
0.7194 |
0.0000 |
C3 |
0.0000 |
-1.4387 |
0.0000 |
N4 |
0.0000 |
1.3401 |
0.0000 |
N5 |
-1.1605 |
-0.6700 |
0.0000 |
N6 |
1.1605 |
-0.6700 |
0.0000 |
O7 |
2.2952 |
1.3251 |
0.0000 |
O8 |
-2.2952 |
1.3251 |
0.0000 |
O9 |
0.0000 |
-2.6502 |
0.0000 |
H10 |
0.0000 |
2.3524 |
0.0000 |
H11 |
-2.0373 |
-1.1762 |
0.0000 |
H12 |
2.0373 |
-1.1762 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
O7 |
O8 |
O9 |
H10 |
H11 |
H12 |
C1 |
| 2.4920 |
2.4920 |
1.3920 |
2.7788 |
1.3920 |
1.2115 |
3.5926 |
3.5926 |
2.0541 |
3.7912 |
2.0541 |
C2 |
2.4920 |
| 2.4920 |
1.3920 |
1.3920 |
2.7788 |
3.5926 |
1.2115 |
3.5926 |
2.0541 |
2.0541 |
3.7912 |
C3 |
2.4920 |
2.4920 |
| 2.7788 |
1.3920 |
1.3920 |
3.5926 |
3.5926 |
1.2115 |
3.7912 |
2.0541 |
2.0541 |
N4 |
1.3920 |
1.3920 |
2.7788 |
| 2.3211 |
2.3211 |
2.2952 |
2.2952 |
3.9903 |
1.0124 |
3.2376 |
3.2376 |
N5 |
2.7788 |
1.3920 |
1.3920 |
2.3211 |
| 2.3211 |
3.9903 |
2.2952 |
2.2952 |
3.2376 |
1.0124 |
3.2376 |
N6 |
1.3920 |
2.7788 |
1.3920 |
2.3211 |
2.3211 |
| 2.2952 |
3.9903 |
2.2952 |
3.2376 |
3.2376 |
1.0124 |
O7 |
1.2115 |
3.5926 |
3.5926 |
2.2952 |
3.9903 |
2.2952 |
| 4.5903 |
4.5903 |
2.5146 |
5.0027 |
2.5146 |
O8 |
3.5926 |
1.2115 |
3.5926 |
2.2952 |
2.2952 |
3.9903 |
4.5903 |
| 4.5903 |
2.5146 |
2.5146 |
5.0027 |
O9 |
3.5926 |
3.5926 |
1.2115 |
3.9903 |
2.2952 |
2.2952 |
4.5903 |
4.5903 |
| 5.0027 |
2.5146 |
2.5146 |
H10 |
2.0541 |
2.0541 |
3.7912 |
1.0124 |
3.2376 |
3.2376 |
2.5146 |
2.5146 |
5.0027 |
| 4.0745 |
4.0745 |
H11 |
3.7912 |
2.0541 |
2.0541 |
3.2376 |
1.0124 |
3.2376 |
5.0027 |
2.5146 |
2.5146 |
4.0745 |
| 4.0745 |
H12 |
2.0541 |
3.7912 |
2.0541 |
3.2376 |
3.2376 |
1.0124 |
2.5146 |
5.0027 |
2.5146 |
4.0745 |
4.0745 |
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Maximum atom distance is 5.0027Å
between atoms O7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.