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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)
1Ag C2h
1910171554
InChI=1S/H2O2/c1-2/h1-2H INChIKey=MHAJPDPJQMAIIY-UHFFFAOYSA-N
LSDA/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.7580 |
0.0000 |
|
0.7545 |
-0.0732 |
0.0000 |
| O2 |
0.0000 |
-0.7580 |
0.0000 |
|
-0.7545 |
0.0732 |
0.0000 |
| H3 |
1.0040 |
0.8638 |
0.0000 |
|
0.9567 |
0.9159 |
0.0000 |
| H4 |
-1.0040 |
-0.8638 |
0.0000 |
|
-0.9567 |
-0.9159 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
H4 |
| O1 |
|
1.5160 |
1.0095 |
1.9074 |
| O2 |
1.5160 |
| 1.9074 |
1.0095 |
| H3 |
1.0095 |
1.9074 |
| 2.6489 |
| H4 |
1.9074 |
1.0095 |
2.6489 |
|
Maximum atom distance is 2.6489Å
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 |
96.015 |
|
O2 |
O1 |
H3 |
96.015 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.