|
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 HO2 (Hydroperoxy radical)
2A" CS
1910171554
InChI=1S/HO2/c1-2/h1H INChIKey=OUUQCZGPVNCOIJ-UHFFFAOYSA-N
HF/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0540 |
-0.6008 |
0.0000 |
|
-0.5965 |
0.0896 |
0.0000 |
| O2 |
0.0540 |
0.7080 |
0.0000 |
|
0.7100 |
0.0119 |
0.0000 |
| H3 |
-0.8642 |
-0.8577 |
0.0000 |
|
-0.9075 |
-0.8117 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
| O1 |
|
1.3088 |
0.9534 |
| O2 |
1.3088 |
| 1.8151 |
| H3 |
0.9534 |
1.8151 |
|
Maximum atom distance is 1.8151Å
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 |
105.633 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.