|
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
B2PLYP=FULLultrafine/aug-cc-pVTZ
Point group is D3h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.2364 |
0.7139 |
0.0000 |
C2 |
-1.2364 |
0.7139 |
0.0000 |
C3 |
0.0000 |
-1.4277 |
0.0000 |
N4 |
0.0000 |
1.3344 |
0.0000 |
N5 |
-1.1557 |
-0.6672 |
0.0000 |
N6 |
1.1557 |
-0.6672 |
0.0000 |
O7 |
2.2822 |
1.3176 |
0.0000 |
O8 |
-2.2822 |
1.3176 |
0.0000 |
O9 |
0.0000 |
-2.6353 |
0.0000 |
H10 |
0.0000 |
2.3418 |
0.0000 |
H11 |
-2.0281 |
-1.1709 |
0.0000 |
H12 |
2.0281 |
-1.1709 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
O7 |
O8 |
O9 |
H10 |
H11 |
H12 |
C1 |
| 2.4729 |
2.4729 |
1.3834 |
2.7622 |
1.3834 |
1.2076 |
3.5701 |
3.5701 |
2.0442 |
3.7695 |
2.0442 |
C2 |
2.4729 |
| 2.4729 |
1.3834 |
1.3834 |
2.7622 |
3.5701 |
1.2076 |
3.5701 |
2.0442 |
2.0442 |
3.7695 |
C3 |
2.4729 |
2.4729 |
| 2.7622 |
1.3834 |
1.3834 |
3.5701 |
3.5701 |
1.2076 |
3.7695 |
2.0442 |
2.0442 |
N4 |
1.3834 |
1.3834 |
2.7622 |
| 2.3113 |
2.3113 |
2.2823 |
2.2823 |
3.9697 |
1.0073 |
3.2233 |
3.2233 |
N5 |
2.7622 |
1.3834 |
1.3834 |
2.3113 |
| 2.3113 |
3.9697 |
2.2823 |
2.2823 |
3.2233 |
1.0073 |
3.2233 |
N6 |
1.3834 |
2.7622 |
1.3834 |
2.3113 |
2.3113 |
| 2.2823 |
3.9697 |
2.2823 |
3.2233 |
3.2233 |
1.0073 |
O7 |
1.2076 |
3.5701 |
3.5701 |
2.2823 |
3.9697 |
2.2823 |
| 4.5644 |
4.5644 |
2.5015 |
4.9771 |
2.5015 |
O8 |
3.5701 |
1.2076 |
3.5701 |
2.2823 |
2.2823 |
3.9697 |
4.5644 |
| 4.5644 |
2.5015 |
2.5015 |
4.9771 |
O9 |
3.5701 |
3.5701 |
1.2076 |
3.9697 |
2.2823 |
2.2823 |
4.5644 |
4.5644 |
| 4.9771 |
2.5015 |
2.5015 |
H10 |
2.0442 |
2.0442 |
3.7695 |
1.0073 |
3.2233 |
3.2233 |
2.5015 |
2.5015 |
4.9771 |
| 4.0561 |
4.0561 |
H11 |
3.7695 |
2.0442 |
2.0442 |
3.2233 |
1.0073 |
3.2233 |
4.9771 |
2.5015 |
2.5015 |
4.0561 |
| 4.0561 |
H12 |
2.0442 |
3.7695 |
2.0442 |
3.2233 |
3.2233 |
1.0073 |
2.5015 |
4.9771 |
2.5015 |
4.0561 |
4.0561 |
|
Maximum atom distance is 4.9771Å
between atoms O7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N4 |
C2 |
126.694 |
|
C1 |
N6 |
C3 |
126.694 |
C2 |
N5 |
C3 |
126.694 |
|
N4 |
C1 |
N6 |
113.306 |
N4 |
C1 |
O7 |
123.347 |
|
N4 |
C2 |
N5 |
113.306 |
N4 |
C2 |
O8 |
123.347 |
|
N5 |
C2 |
O8 |
123.347 |
N5 |
C3 |
N6 |
113.306 |
|
N5 |
C3 |
O9 |
123.347 |
N6 |
C1 |
O7 |
123.347 |
|
N6 |
C3 |
O9 |
123.347 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N4 |
H10 |
116.653 |
|
C1 |
N6 |
H12 |
116.653 |
C2 |
N4 |
H10 |
116.653 |
|
C2 |
N5 |
H11 |
116.653 |
C3 |
N5 |
H11 |
116.653 |
|
C3 |
N6 |
H12 |
116.653 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.