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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=
QCISD/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0616 |
-0.7104 |
0.0000 |
|
-0.0030 |
0.0615 |
-0.7104 |
O2 |
0.0616 |
0.9296 |
0.0000 |
|
-0.0030 |
0.0615 |
0.9296 |
H3 |
-0.4930 |
-0.8769 |
0.8048 |
|
0.8281 |
-0.4528 |
-0.8769 |
H4 |
-0.4930 |
-0.8769 |
-0.8048 |
|
-0.7796 |
-0.5320 |
-0.8769 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 |
| 1.6400 |
0.9915 |
0.9915 |
O2 |
1.6400 |
| 2.0540 |
2.0540 |
H3 |
0.9915 |
2.0540 |
| 1.6097 |
H4 |
0.9915 |
2.0540 |
1.6097 |
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Maximum atom distance is 2.0540Å
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 |
99.670 |
|
O2 |
O1 |
H4 |
99.670 |
H3 |
O1 |
H4 |
108.529 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.