|
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
B97D3/6-31+G**
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.2500 |
0.7217 |
0.0000 |
|
0.7217 |
1.2500 |
0.0000 |
C2 |
-1.2500 |
0.7217 |
0.0000 |
|
0.7217 |
-1.2500 |
0.0000 |
C3 |
0.0000 |
-1.4434 |
0.0000 |
|
-1.4434 |
0.0000 |
0.0000 |
N4 |
0.0000 |
1.3450 |
0.0000 |
|
1.3450 |
0.0000 |
0.0000 |
N5 |
-1.1648 |
-0.6725 |
0.0000 |
|
-0.6725 |
-1.1648 |
0.0000 |
N6 |
1.1648 |
-0.6725 |
0.0000 |
|
-0.6725 |
1.1648 |
0.0000 |
O7 |
2.3070 |
1.3320 |
0.0000 |
|
1.3320 |
2.3070 |
0.0000 |
O8 |
-2.3070 |
1.3320 |
0.0000 |
|
1.3320 |
-2.3070 |
0.0000 |
O9 |
0.0000 |
-2.6639 |
0.0000 |
|
-2.6639 |
0.0000 |
0.0000 |
H10 |
0.0000 |
2.3591 |
0.0000 |
|
2.3591 |
0.0000 |
0.0000 |
H11 |
-2.0430 |
-1.1795 |
0.0000 |
|
-1.1795 |
-2.0430 |
0.0000 |
H12 |
2.0430 |
-1.1795 |
0.0000 |
|
-1.1795 |
2.0430 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
O7 |
O8 |
O9 |
H10 |
H11 |
H12 |
C1 |
| 2.5001 |
2.5001 |
1.3968 |
2.7884 |
1.3968 |
1.2205 |
3.6091 |
3.6091 |
2.0600 |
3.8025 |
2.0600 |
C2 |
2.5001 |
| 2.5001 |
1.3968 |
1.3968 |
2.7884 |
3.6091 |
1.2205 |
3.6091 |
2.0600 |
2.0600 |
3.8025 |
C3 |
2.5001 |
2.5001 |
| 2.7884 |
1.3968 |
1.3968 |
3.6091 |
3.6091 |
1.2205 |
3.8025 |
2.0600 |
2.0600 |
N4 |
1.3968 |
1.3968 |
2.7884 |
| 2.3296 |
2.3296 |
2.3071 |
2.3071 |
4.0089 |
1.0141 |
3.2476 |
3.2476 |
N5 |
2.7884 |
1.3968 |
1.3968 |
2.3296 |
| 2.3296 |
4.0089 |
2.3071 |
2.3071 |
3.2476 |
1.0141 |
3.2476 |
N6 |
1.3968 |
2.7884 |
1.3968 |
2.3296 |
2.3296 |
| 2.3071 |
4.0089 |
2.3071 |
3.2476 |
3.2476 |
1.0141 |
O7 |
1.2205 |
3.6091 |
3.6091 |
2.3071 |
4.0089 |
2.3071 |
| 4.6141 |
4.6141 |
2.5253 |
5.0230 |
2.5253 |
O8 |
3.6091 |
1.2205 |
3.6091 |
2.3071 |
2.3071 |
4.0089 |
4.6141 |
| 4.6141 |
2.5253 |
2.5253 |
5.0230 |
O9 |
3.6091 |
3.6091 |
1.2205 |
4.0089 |
2.3071 |
2.3071 |
4.6141 |
4.6141 |
| 5.0230 |
2.5253 |
2.5253 |
H10 |
2.0600 |
2.0600 |
3.8025 |
1.0141 |
3.2476 |
3.2476 |
2.5253 |
2.5253 |
5.0230 |
| 4.0860 |
4.0860 |
H11 |
3.8025 |
2.0600 |
2.0600 |
3.2476 |
1.0141 |
3.2476 |
5.0230 |
2.5253 |
2.5253 |
4.0860 |
| 4.0860 |
H12 |
2.0600 |
3.8025 |
2.0600 |
3.2476 |
3.2476 |
1.0141 |
2.5253 |
5.0230 |
2.5253 |
4.0860 |
4.0860 |
|
Maximum atom distance is 5.0230Å
between atoms O7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N4 |
C2 |
127.000 |
|
C1 |
N6 |
C3 |
127.000 |
C2 |
N5 |
C3 |
127.000 |
|
N4 |
C1 |
N6 |
113.000 |
N4 |
C1 |
O7 |
123.500 |
|
N4 |
C2 |
N5 |
113.000 |
N4 |
C2 |
O8 |
123.500 |
|
N5 |
C2 |
O8 |
123.500 |
N5 |
C3 |
N6 |
113.000 |
|
N5 |
C3 |
O9 |
123.500 |
N6 |
C1 |
O7 |
123.500 |
|
N6 |
C3 |
O9 |
123.500 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N4 |
H10 |
116.500 |
|
C1 |
N6 |
H12 |
116.500 |
C2 |
N4 |
H10 |
116.500 |
|
C2 |
N5 |
H11 |
116.500 |
C3 |
N5 |
H11 |
116.500 |
|
C3 |
N6 |
H12 |
116.500 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.