National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 H2OH2O (water dimer)

No experimental rotational constants available.
Calculated rotational constants for H2OH2O (water dimer).

Point Group Cs

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 2.976 2 3 1980Odu/Dyk:5062 +0.000 -0.030
aOOX 51 3 2 7 1980Odu/Dyk:5062 X is on donor aHOH bisector
aOOX 57 2 3 8 1980Odu/Dyk:5062 X is on acceptor aHOH bisector
picture of water dimer

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 4
H.O 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for H2OH2O (water dimer).
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squib reference DOI
1980Odu/Dyk:5062 JA Odutola, TR Dyke "PARTIALLY DEUTERATED WATER DIMERS - MICROWAVE-SPECTRA AND STRUCTURE" J. Chem. Phys. 72(9), 5062-5070, 1980 10.1063/1.439795

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