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

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

Listing of experimental geometry data for Cl2O (Dichlorine monoxide)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
1.39893 0.12358 0.11355
Rotational Constants from 1995Sug/Aya:259
Calculated rotational constants for Cl2O (Dichlorine monoxide).

Point Group C2v

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
rClO 1.696 1 2 1995Sug/Aya:259
aClOCl 110.88 2 1 3 1995Sug/Aya:259
picture of Dichlorine monoxide

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
O1 0.0000 0.0000 0.7788
Cl2 0.0000 1.3966 -0.1832
Cl3 0.0000 -1.3966 -0.1832

Atom - Atom Distances (Å)

  O1 Cl2 Cl3
O11.69591.6959
Cl21.69592.7933
Cl31.69592.7933

Calculated geometries for Cl2O (Dichlorine monoxide).
References
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squib reference DOI
1995Sug/Aya:259 Sugie, Ayabe, Takeo, Matsumura, Microwave spectra of dichlorine monoxide in its excited vibrational states, J.of Mol. Struct., Vol. 352/353, pgs. 259-265 10.1016/0022-2860(95)08831-F

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