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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
PBEPBE/6-31G(2df,p)
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.7295 |
-0.0606 |
|
0.7271 |
-0.0594 |
-0.0606 |
O2 |
0.0000 |
-0.7295 |
-0.0606 |
|
-0.7271 |
0.0594 |
-0.0606 |
H3 |
0.7931 |
0.8943 |
0.4850 |
|
0.9560 |
0.7176 |
0.4850 |
H4 |
-0.7931 |
-0.8943 |
0.4850 |
|
-0.9560 |
-0.7176 |
0.4850 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 |
|
1.4590 |
0.9767 |
1.8877 |
O2 |
1.4590 |
| 1.8877 |
0.9767 |
H3 |
0.9767 |
1.8877 |
| 2.3907 |
H4 |
1.8877 |
0.9767 |
2.3907 |
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Maximum atom distance is 2.3907Å
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 |
99.716 |
|
O2 |
O1 |
H3 |
99.716 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.