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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 H2O3 (Hydrogen trioxide)
1A C2
1910171554
InChI=1S/H2O3/c1-3-2/h1-2H INChIKey=JSPLKZUTYZBBKA-UHFFFAOYSA-N
CCSD(T)/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.6221 |
|
0.0000 |
0.6221 |
0.0000 |
O2 |
0.0000 |
1.1618 |
-0.2485 |
|
1.1602 |
-0.2485 |
0.0596 |
O3 |
0.0000 |
-1.1618 |
-0.2485 |
|
-1.1602 |
-0.2485 |
-0.0596 |
H4 |
-0.9474 |
1.1929 |
-0.5003 |
|
1.2399 |
-0.5003 |
-0.8850 |
H5 |
0.9474 |
-1.1929 |
-0.5003 |
|
-1.2399 |
-0.5003 |
0.8850 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 |
|
1.4518 |
1.4518 |
1.8922 |
1.8922 |
O2 |
1.4518 |
| 2.3236 |
0.9808 |
2.5506 |
O3 |
1.4518 |
2.3236 |
| 2.5506 |
0.9808 |
H4 |
1.8922 |
0.9808 |
2.5506 |
| 3.0467 |
H5 |
1.8922 |
2.5506 |
0.9808 |
3.0467 |
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Maximum atom distance is 3.0467Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
O1 |
O3 |
106.306 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
100.334 |
|
O1 |
O3 |
H5 |
100.334 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.