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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for H2O3 (Hydrogen trioxide)
1A C2
1910171554
InChI=1S/H2O3/c1-3-2/h1-2H INChIKey=JSPLKZUTYZBBKA-UHFFFAOYSA-N
PBE1PBE/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.5923 |
|
0.5915 |
-0.0311 |
0.0000 |
| O2 |
0.0000 |
1.1326 |
-0.2382 |
|
-0.2379 |
0.0125 |
1.1326 |
| O3 |
0.0000 |
-1.1326 |
-0.2382 |
|
-0.2379 |
0.0125 |
-1.1326 |
| H4 |
-0.9394 |
1.2220 |
-0.4635 |
|
-0.5123 |
-0.9137 |
1.2220 |
| H5 |
0.9394 |
-1.2220 |
-0.4635 |
|
-0.4135 |
0.9624 |
-1.2220 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
H4 |
H5 |
| O1 |
|
1.4045 |
1.4045 |
1.8683 |
1.8683 |
| O2 |
1.4045 |
| 2.2651 |
0.9701 |
2.5450 |
| O3 |
1.4045 |
2.2651 |
| 2.5450 |
0.9701 |
| H4 |
1.8683 |
0.9701 |
2.5450 |
| 3.0826 |
| H5 |
1.8683 |
2.5450 |
0.9701 |
3.0826 |
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Maximum atom distance is 3.0826Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
O1 |
O3 |
107.490 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
H4 |
102.220 |
|
O1 |
O3 |
H5 |
102.220 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.