|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2OO (water oxide)
1A' CS
1910171554
InChI=1S/H2O2/c1-2/h1H2 INChIKey=
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0586 |
-0.6541 |
0.0000 |
|
-0.6504 |
0.0000 |
0.0905 |
| O2 |
0.0586 |
0.8714 |
0.0000 |
|
0.8732 |
0.0000 |
0.0159 |
| H3 |
-0.4686 |
-0.8691 |
0.7807 |
|
-0.8910 |
0.7807 |
-0.4255 |
| H4 |
-0.4686 |
-0.8691 |
-0.7807 |
|
-0.8910 |
-0.7807 |
-0.4255 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
H4 |
| O1 |
|
1.5255 |
0.9662 |
0.9662 |
| O2 |
1.5255 |
| 1.9791 |
1.9791 |
| H3 |
0.9662 |
1.9791 |
|
1.5614 |
| H4 |
0.9662 |
1.9791 |
1.5614 |
|
Maximum atom distance is 1.9791Å
between atoms O2 and H3.
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 |
|
O2 |
O1 |
H3 |
102.860 |
|
O2 |
O1 |
H4 |
102.860 |
|
H3 |
O1 |
H4 |
107.796 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.