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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 ClOOCl (Dichlorine dioxide)
1A C2
1910171554
InChI=1S/Cl2O2/c1-3-4-2 INChIKey=MAYPHUUCLRDEAZ-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.3190 |
0.5430 |
0.8827 |
|
0.9211 |
0.1805 |
0.5430 |
O2 |
-0.3190 |
-0.5430 |
0.8827 |
|
0.8237 |
-0.4501 |
-0.5430 |
Cl3 |
-0.3190 |
1.8456 |
-0.4154 |
|
-0.4593 |
-0.2519 |
1.8456 |
Cl4 |
0.3190 |
-1.8456 |
-0.4154 |
|
-0.3618 |
0.3787 |
-1.8456 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
Cl3 |
Cl4 |
O1 |
|
1.2595 |
1.9466 |
2.7185 |
O2 |
1.2595 |
| 2.7185 |
1.9466 |
Cl3 |
1.9466 |
2.7185 |
| 3.7460 |
Cl4 |
2.7185 |
1.9466 |
3.7460 |
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Maximum atom distance is 3.7460Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
Cl4 |
114.261 |
|
O2 |
O1 |
Cl3 |
114.261 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.