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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 ClOO (chloroperoxy radical)
2A" CS
1910171554
InChI=1S/ClO2/c1-3-2 INChIKey=ASCHNMXUWBEZDM-UHFFFAOYSA-N
B1B95/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.5419 |
-1.1677 |
0.0000 |
|
-0.7729 |
-1.0295 |
0.0000 |
O2 |
0.0000 |
1.1035 |
0.0000 |
|
0.9725 |
0.5216 |
0.0000 |
O3 |
1.1516 |
1.3779 |
0.0000 |
|
0.6699 |
1.6661 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
O3 |
Cl1 |
| 2.3350 |
3.0575 |
O2 |
2.3350 |
|
1.1839 |
O3 |
3.0575 |
1.1839 |
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Maximum atom distance is 3.0575Å
between atoms Cl1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
O3 |
116.822 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.