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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for ClOOCl (Dichlorine dioxide)
1A C2
1910171554
InChI=1S/Cl2O2/c1-3-4-2 INChIKey=MAYPHUUCLRDEAZ-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.3481 |
0.5939 |
0.8713 |
|
0.5300 |
0.8713 |
0.4392 |
| O2 |
-0.3481 |
-0.5939 |
0.8713 |
|
-0.5300 |
0.8713 |
-0.4392 |
| Cl3 |
-0.3481 |
1.7634 |
-0.4100 |
|
1.7964 |
-0.4100 |
-0.0593 |
| Cl4 |
0.3481 |
-1.7634 |
-0.4100 |
|
-1.7964 |
-0.4100 |
0.0593 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
Cl3 |
Cl4 |
| O1 |
|
1.3767 |
1.8692 |
2.6830 |
| O2 |
1.3767 |
| 2.6830 |
1.8692 |
| Cl3 |
1.8692 |
2.6830 |
| 3.5948 |
| Cl4 |
2.6830 |
1.8692 |
3.5948 |
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Maximum atom distance is 3.5948Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
Cl4 |
110.578 |
|
O2 |
O1 |
Cl3 |
110.578 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.