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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
mPW1PW91/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.7169 |
-0.0556 |
|
0.7143 |
-0.0617 |
-0.0556 |
O2 |
0.0000 |
-0.7169 |
-0.0556 |
|
-0.7143 |
0.0617 |
-0.0556 |
H3 |
0.8120 |
0.8889 |
0.4446 |
|
0.9555 |
0.7324 |
0.4446 |
H4 |
-0.8120 |
-0.8889 |
0.4446 |
|
-0.9555 |
-0.7324 |
0.4446 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
H3 |
H4 |
O1 |
|
1.4339 |
0.9690 |
1.8676 |
O2 |
1.4339 |
| 1.8676 |
0.9690 |
H3 |
0.9690 |
1.8676 |
| 2.4078 |
H4 |
1.8676 |
0.9690 |
2.4078 |
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Maximum atom distance is 2.4078Å
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 |
100.219 |
|
O2 |
O1 |
H3 |
100.219 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.