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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
B1B95/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.3462 |
0.5897 |
0.8591 |
|
0.5258 |
0.8591 |
0.4371 |
| O2 |
-0.3462 |
-0.5897 |
0.8591 |
|
-0.5258 |
0.8591 |
-0.4371 |
| Cl3 |
-0.3462 |
1.7451 |
-0.4043 |
|
1.7782 |
-0.4043 |
-0.0591 |
| Cl4 |
0.3462 |
-1.7451 |
-0.4043 |
|
-1.7782 |
-0.4043 |
0.0591 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
Cl3 |
Cl4 |
| O1 |
|
1.3676 |
1.8468 |
2.6547 |
| O2 |
1.3676 |
| 2.6547 |
1.8468 |
| Cl3 |
1.8468 |
2.6547 |
| 3.5583 |
| Cl4 |
2.6547 |
1.8468 |
3.5583 |
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Maximum atom distance is 3.5583Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
Cl4 |
110.466 |
|
O2 |
O1 |
Cl3 |
110.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.