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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 H2OO (water oxide)
1A' CS
1910171554
InChI=1S/H2O2/c1-2/h1H2 INChIKey=
B3PW91/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0619 |
-0.6629 |
0.0000 |
|
-0.6589 |
0.0000 |
0.0952 |
O2 |
0.0619 |
0.8763 |
0.0000 |
|
0.8783 |
0.0000 |
0.0178 |
H3 |
-0.4953 |
-0.8539 |
0.7728 |
|
-0.8777 |
0.7728 |
-0.4518 |
H4 |
-0.4953 |
-0.8539 |
-0.7728 |
|
-0.8777 |
-0.7728 |
-0.4518 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 |
|
1.5392 |
0.9718 |
0.9718 |
O2 |
1.5392 |
| 1.9752 |
1.9752 |
H3 |
0.9718 |
1.9752 |
|
1.5457 |
H4 |
0.9718 |
1.9752 |
1.5457 |
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Maximum atom distance is 1.9752Å
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 |
101.338 |
|
O2 |
O1 |
H4 |
101.338 |
H3 |
O1 |
H4 |
105.368 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.