|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
mPW1PW91/6-31G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2385 |
0.7151 |
0.0000 |
|
1.2385 |
0.7151 |
0.0000 |
| C2 |
-1.2385 |
0.7151 |
0.0000 |
|
-1.2385 |
0.7151 |
0.0000 |
| C3 |
0.0000 |
-1.4302 |
0.0000 |
|
0.0000 |
-1.4302 |
0.0000 |
| N4 |
0.0000 |
1.3334 |
0.0000 |
|
0.0000 |
1.3334 |
0.0000 |
| N5 |
-1.1547 |
-0.6667 |
0.0000 |
|
-1.1547 |
-0.6667 |
0.0000 |
| N6 |
1.1547 |
-0.6667 |
0.0000 |
|
1.1547 |
-0.6667 |
0.0000 |
| O7 |
2.2841 |
1.3187 |
0.0000 |
|
2.2841 |
1.3187 |
0.0000 |
| O8 |
-2.2841 |
1.3187 |
0.0000 |
|
-2.2841 |
1.3187 |
0.0000 |
| O9 |
0.0000 |
-2.6375 |
0.0000 |
|
0.0000 |
-2.6375 |
0.0000 |
| H10 |
0.0000 |
2.3421 |
0.0000 |
|
0.0000 |
2.3421 |
0.0000 |
| H11 |
-2.0284 |
-1.1711 |
0.0000 |
|
-2.0284 |
-1.1711 |
0.0000 |
| H12 |
2.0284 |
-1.1711 |
0.0000 |
|
2.0284 |
-1.1711 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
O7 |
O8 |
O9 |
H10 |
H11 |
H12 |
| C1 |
| 2.4771 |
2.4771 |
1.3843 |
2.7635 |
1.3843 |
1.2073 |
3.5740 |
3.5740 |
2.0448 |
3.7723 |
2.0448 |
| C2 |
2.4771 |
| 2.4771 |
1.3843 |
1.3843 |
2.7635 |
3.5740 |
1.2073 |
3.5740 |
2.0448 |
2.0448 |
3.7723 |
| C3 |
2.4771 |
2.4771 |
| 2.7635 |
1.3843 |
1.3843 |
3.5740 |
3.5740 |
1.2073 |
3.7723 |
2.0448 |
2.0448 |
| N4 |
1.3843 |
1.3843 |
2.7635 |
| 2.3095 |
2.3095 |
2.2842 |
2.2842 |
3.9709 |
1.0088 |
3.2228 |
3.2228 |
| N5 |
2.7635 |
1.3843 |
1.3843 |
2.3095 |
| 2.3095 |
3.9709 |
2.2842 |
2.2842 |
3.2228 |
1.0088 |
3.2228 |
| N6 |
1.3843 |
2.7635 |
1.3843 |
2.3095 |
2.3095 |
| 2.2842 |
3.9709 |
2.2842 |
3.2228 |
3.2228 |
1.0088 |
| O7 |
1.2073 |
3.5740 |
3.5740 |
2.2842 |
3.9709 |
2.2842 |
| 4.5683 |
4.5683 |
2.5029 |
4.9796 |
2.5029 |
| O8 |
3.5740 |
1.2073 |
3.5740 |
2.2842 |
2.2842 |
3.9709 |
4.5683 |
| 4.5683 |
2.5029 |
2.5029 |
4.9796 |
| O9 |
3.5740 |
3.5740 |
1.2073 |
3.9709 |
2.2842 |
2.2842 |
4.5683 |
4.5683 |
| 4.9796 |
2.5029 |
2.5029 |
| H10 |
2.0448 |
2.0448 |
3.7723 |
1.0088 |
3.2228 |
3.2228 |
2.5029 |
2.5029 |
4.9796 |
| 4.0567 |
4.0567 |
| H11 |
3.7723 |
2.0448 |
2.0448 |
3.2228 |
1.0088 |
3.2228 |
4.9796 |
2.5029 |
2.5029 |
4.0567 |
| 4.0567 |
| H12 |
2.0448 |
3.7723 |
2.0448 |
3.2228 |
3.2228 |
1.0088 |
2.5029 |
4.9796 |
2.5029 |
4.0567 |
4.0567 |
|
Maximum atom distance is 4.9796Å
between atoms O9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N4 |
C2 |
126.942 |
|
C1 |
N6 |
C3 |
126.942 |
|
C2 |
N5 |
C3 |
126.942 |
|
N4 |
C1 |
N6 |
113.058 |
|
N4 |
C1 |
O7 |
123.471 |
|
N4 |
C2 |
N5 |
113.058 |
|
N4 |
C2 |
O8 |
123.471 |
|
N5 |
C2 |
O8 |
123.471 |
|
N5 |
C3 |
N6 |
113.058 |
|
N5 |
C3 |
O9 |
123.471 |
|
N6 |
C1 |
O7 |
123.471 |
|
N6 |
C3 |
O9 |
123.471 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N4 |
H10 |
116.529 |
|
C1 |
N6 |
H12 |
116.529 |
|
C2 |
N4 |
H10 |
116.529 |
|
C2 |
N5 |
H11 |
116.529 |
|
C3 |
N5 |
H11 |
116.529 |
|
C3 |
N6 |
H12 |
116.529 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.