National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for HO2 (Hydroperoxy radical)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
20.35652 1.11803 1.05632
Rotational Constants from 1982Cha/Del:426
Calculated rotational constants for HO2 (Hydroperoxy radical).

Point Group C∞v

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
rOH 0.971 1 3 1984Lub/Ama:4826 re values
rOO 1.331 1 2 1984Lub/Ama:4826 re value
aHOO 104.29 2 1 3 1984Lub/Ama:4826 equilibrium value
picture of Hydroperoxy radical

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 1
O-O 1

Atom x (Å) y (Å) z (Å)
O1 0.0553 -0.6132 0.0000
O2 0.0553 0.7198 0.0000
H3 -0.8853 -0.8528 0.0000

Atom - Atom Distances (Å)

  O1 O2 H3
O11.33310.9707
O21.33311.8325
H30.97071.8325

Calculated geometries for HO2 (Hydroperoxy radical).
References
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squib reference DOI
1982Cha/Del:426 Charo, A.; De Lucia, F. "The Millimeter and Submillimter Spectrum of HO2: The Effects of Unpaired Electronic Spin in a Light Asymmetric Rotor." Journal of Molecular Spectroscopy. 94, 426-436 (1982) 10.1016/0022-2852(82)90018-2
1984Lub/Ama:4826 KG Lubic, T Amano, H Uehara, K Kawaguchi, E Hirota :The nu1 band of the DO2 radical by difference frequency laser and diode laser spectroscopy: The equilibrium sturcture of the hydroperoxyl radical" J. Chem. Phys. 81, 4826, 1984 10.1063/1.447508

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