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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 (Hydrogen peroxide cation)
2Bg C2H
1910171554
InChI=1S/H2O2/c1-2/h1-2H/q+1 INChIKey=QLOMDXCKVWDSAC-UHFFFAOYSA-N
MP2=FULL/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.6736 |
0.0000 |
|
0.6688 |
0.0809 |
0.0000 |
| O2 |
0.0000 |
-0.6736 |
0.0000 |
|
-0.6688 |
-0.0809 |
0.0000 |
| H3 |
0.9744 |
0.8891 |
0.0000 |
|
0.7657 |
1.0741 |
0.0000 |
| H4 |
-0.9744 |
-0.8891 |
0.0000 |
|
-0.7657 |
-1.0741 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
H4 |
| O1 |
|
1.3473 |
0.9980 |
1.8416 |
| O2 |
1.3473 |
| 1.8416 |
0.9980 |
| H3 |
0.9980 |
1.8416 |
| 2.6382 |
| H4 |
1.8416 |
0.9980 |
2.6382 |
|
Maximum atom distance is 2.6382Å
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 |
102.467 |
|
O2 |
O1 |
H3 |
102.467 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.