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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
B3LYP/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.7293 |
-0.0515 |
|
0.7266 |
-0.0631 |
-0.0515 |
| O2 |
0.0000 |
-0.7293 |
-0.0515 |
|
-0.7266 |
0.0631 |
-0.0515 |
| H3 |
0.8326 |
0.8992 |
0.4117 |
|
0.9678 |
0.7517 |
0.4117 |
| H4 |
-0.8326 |
-0.8992 |
0.4117 |
|
-0.9678 |
-0.7517 |
0.4117 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
H4 |
| O1 |
|
1.4586 |
0.9678 |
1.8867 |
| O2 |
1.4586 |
| 1.8867 |
0.9678 |
| H3 |
0.9678 |
1.8867 |
| 2.4509 |
| H4 |
1.8867 |
0.9678 |
2.4509 |
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Maximum atom distance is 2.4509Å
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 |
100.108 |
|
O2 |
O1 |
H3 |
100.108 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.