National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for H2O2 (Hydrogen peroxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
10.35600 0.86560 0.82700
Rotational Constants from 1962Red/Ols:1311
Calculated rotational constants for H2O2 (Hydrogen peroxide).

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
rOH 0.950 1 3 1962Red/Ols:1311
rOO 1.475 1 2 1962Red/Ols:1311
aHOO 94.8 2 1 3 1962Red/Ols:1311
dHOOH 119.8 3 1 2 4 1962Red/Ols:1311
picture of Hydrogen peroxide

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 2
O-O 1

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.7375 -0.0528
O2 0.0000 -0.7375 -0.0528
H3 0.8190 0.8170 0.4220
H4 -0.8190 -0.8170 0.4220

Atom - Atom Distances (Å)

  O1 O2 H3 H4

Calculated geometries for H2O2 (Hydrogen peroxide).
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squib reference DOI
1962Red/Ols:1311 Redington, R. L., Olson, W. B., Cross, P. C., Studies of Hydrogen Peroxide: The Infrared Spectrum and the Internal Rotation Problem, J. of Chem. Phys., Vol. 36 #5 pg. 1311-1326 10.1063/1.1732733

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