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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=
PBEPBEultrafine/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0610 |
-0.6651 |
0.0000 |
|
-0.6612 |
0.0000 |
0.0940 |
| O2 |
0.0610 |
0.8830 |
0.0000 |
|
0.8850 |
0.0000 |
0.0169 |
| H3 |
-0.4878 |
-0.8718 |
0.7847 |
|
-0.8950 |
0.7847 |
-0.4438 |
| H4 |
-0.4878 |
-0.8718 |
-0.7847 |
|
-0.8950 |
-0.7847 |
-0.4438 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
H4 |
| O1 |
|
1.5481 |
0.9796 |
0.9796 |
| O2 |
1.5481 |
| 1.9991 |
1.9991 |
| H3 |
0.9796 |
1.9991 |
|
1.5694 |
| H4 |
0.9796 |
1.9991 |
1.5694 |
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Maximum atom distance is 1.9991Å
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 |
102.181 |
|
O2 |
O1 |
H4 |
102.181 |
|
H3 |
O1 |
H4 |
106.457 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.