National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 ClOOCl (Dichlorine dioxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.43728 0.08038 0.07137
Rotational Constants from 1989Bir/Fri:6588
Calculated rotational constants for ClOOCl (Dichlorine dioxide).

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
rOCl 1.704 1 3 1998Kuc
rOO 1.426 1 2 1998Kuc
aOOCl 110.07 1 2 4 1998Kuc
dClOOCl 81.03 3 1 2 4 1998Kuc
picture of Dichlorine dioxide

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
O1 0.3275 0.6333 0.8274
O2 -0.3275 -0.6333 0.8274
Cl3 -0.3275 1.6304 -0.3894
Cl4 0.3275 -1.6304 -0.3894

Atom - Atom Distances (Å)

  O1 O2 Cl3 Cl4

Calculated geometries for ClOOCl (Dichlorine dioxide).
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squib reference DOI
1989Bir/Fri:6588 M Birk, RR Friedl, EA Cohen, HM Pickett, SP Sander "The rotational spectrum and structure of chlorine peroxide" J. Chem. Phys. 91(11) 6588, 1989 10.1063/1.457377
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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