|
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 ClOO (chloroperoxy radical)
2A" CS
1910171554
InChI=1S/ClO2/c1-3-2 INChIKey=ASCHNMXUWBEZDM-UHFFFAOYSA-N
BLYP/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
-0.5995 |
-0.8805 |
0.0000 |
|
-1.0649 |
-0.0239 |
0.0000 |
O2 |
0.0000 |
0.8310 |
0.0000 |
|
0.6972 |
-0.4522 |
0.0000 |
O3 |
1.2739 |
1.0400 |
0.0000 |
|
1.5658 |
0.5029 |
0.0000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
O3 |
Cl1 |
| 1.8134 |
2.6829 |
O2 |
1.8134 |
|
1.2910 |
O3 |
2.6829 |
1.2910 |
|
Maximum atom distance is 2.6829Å
between atoms Cl1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
O3 |
118.621 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.