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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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