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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=
mPW1PW91/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0591 |
-0.6448 |
0.0000 |
|
-0.6410 |
0.0000 |
0.0914 |
| O2 |
0.0591 |
0.8588 |
0.0000 |
|
0.8607 |
0.0000 |
0.0160 |
| H3 |
-0.4730 |
-0.8562 |
0.7782 |
|
-0.8788 |
0.7782 |
-0.4294 |
| H4 |
-0.4730 |
-0.8562 |
-0.7782 |
|
-0.8788 |
-0.7782 |
-0.4294 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
H4 |
| O1 |
|
1.5036 |
0.9661 |
0.9661 |
| O2 |
1.5036 |
| 1.9570 |
1.9570 |
| H3 |
0.9661 |
1.9570 |
|
1.5564 |
| H4 |
0.9661 |
1.9570 |
1.5564 |
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Maximum atom distance is 1.9570Å
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 |
102.638 |
|
O2 |
O1 |
H4 |
102.638 |
|
H3 |
O1 |
H4 |
107.314 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.