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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for H2O3 (Hydrogen trioxide)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
1.70615 0.35651 0.31205
Rotational Constants from 2005Sum/Sum:14998
Calculated rotational constants for H2O3 (Hydrogen trioxide).

Point Group C2

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rOO 1.428 1 2 2005Sum/Sum:14998
rOH 0.963 2 4 2005Sum/Sum:14998
aOOO 107 2 1 3 2005Sum/Sum:14998
aHOO 101.1 1 2 4 2005Sum/Sum:14998
dHOOO 81.8 2 1 3 5 2005Sum/Sum:14998
picture of Hydrogen trioxide

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O-O 2
H-O 2

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.6049
O2 0.0000 1.1479 -0.2445
O3 0.0000 -1.1479 -0.2445
H4 -0.9353 1.2168 -0.4632
H5 0.9353 -1.2168 -0.4632

Atom - Atom Distances (Å)

  O1 O2 O3 H4 H5
O11.42801.42801.86981.8698
O21.42802.29580.96302.5523
O31.42802.29582.55230.9630
H41.86980.96302.55233.0694
H51.86982.55230.96303.0694

Calculated geometries for H2O3 (Hydrogen trioxide).
References
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squib reference DOI
2005Sum/Sum:14998 K Suma, Y Sumiyoshi, Y Endo "The rotationla Spectrum and Structure of HOOOH" J. Am. Chem. Soc. 2005, 127, 14998-14999 10.1021/ja0556530

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