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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 HO2 (Hydroperoxy radical)
2A" CS
1910171554
InChI=1S/HO2/c1-2/h1H INChIKey=OUUQCZGPVNCOIJ-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0560 |
-0.6111 |
0.0000 |
|
-0.6066 |
0.0931 |
0.0000 |
| O2 |
0.0560 |
0.7213 |
0.0000 |
|
0.7234 |
0.0121 |
0.0000 |
| H3 |
-0.8967 |
-0.8816 |
0.0000 |
|
-0.9345 |
-0.8415 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
| O1 |
|
1.3324 |
0.9904 |
| O2 |
1.3324 |
| 1.8647 |
| H3 |
0.9904 |
1.8647 |
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Maximum atom distance is 1.8647Å
between atoms O2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
O1 |
H3 |
105.851 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.