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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
mPW1PW91/cc-pVDZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.7156 |
-0.0565 |
|
0.7129 |
0.0621 |
-0.0565 |
O2 |
0.0000 |
-0.7156 |
-0.0565 |
|
-0.7129 |
-0.0621 |
-0.0565 |
H3 |
0.8059 |
0.8898 |
0.4524 |
|
0.8164 |
0.8801 |
0.4524 |
H4 |
-0.8059 |
-0.8898 |
0.4524 |
|
-0.8164 |
-0.8801 |
0.4524 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 |
|
1.4313 |
0.9689 |
1.8670 |
O2 |
1.4313 |
| 1.8670 |
0.9689 |
H3 |
0.9689 |
1.8670 |
| 2.4010 |
H4 |
1.8670 |
0.9689 |
2.4010 |
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Maximum atom distance is 2.4010Å
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 |
100.353 |
|
O2 |
O1 |
H3 |
100.353 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.