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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 H2O2 (Hydrogen peroxide)
1A C2
1910171554
InChI=1S/H2O2/c1-2/h1-2H INChIKey=MHAJPDPJQMAIIY-UHFFFAOYSA-N
CCD/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.7184 |
-0.0573 |
|
0.7160 |
0.0597 |
-0.0573 |
O2 |
0.0000 |
-0.7184 |
-0.0573 |
|
-0.7160 |
-0.0597 |
-0.0573 |
H3 |
0.8016 |
0.9086 |
0.4587 |
|
0.8389 |
0.8743 |
0.4587 |
H4 |
-0.8016 |
-0.9086 |
0.4587 |
|
-0.8389 |
-0.8743 |
0.4587 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 |
|
1.4369 |
0.9721 |
1.8858 |
O2 |
1.4369 |
| 1.8858 |
0.9721 |
H3 |
0.9721 |
1.8858 |
| 2.4233 |
H4 |
1.8858 |
0.9721 |
2.4233 |
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Maximum atom distance is 2.4233Å
between atoms H3 and H4.
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 |
O1 |
O2 |
H4 |
101.280 |
|
O2 |
O1 |
H3 |
101.280 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.