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Experimental data for H2OH2O (water dimer)

22 02 02 11 45
Other names
waterdimer;
INChI INChIKey SMILES IUPAC name
InChI=1S/H4O2/c1-3-2/h1H,2H2 CIFBQZMBEZYWOK-UHFFFAOYSA-N O.O
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A' 3735   2006Dun/Eva:303      
2 A' 3660          
3 A' 3601          
4 A' 1616          
5 A' 1599          
6 A' 311          
7 A' 143          
8 A' 103          
9 A" 3745          
10 A" 523          
11 A" 108          
12 A" 88          

vibrational zero-point energy: 9616.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for H2OH2O (water dimer).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for H2OH2O (water dimer).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of water dimer

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rOO 2.976 0.030 2 3 1980Odu/Dyk:5062 +0.000 -0.030
aOOX 51 10 3 2 7 1980Odu/Dyk:5062 X is on donor aHOH bisector
aOOX 57 10 2 3 8 1980Odu/Dyk:5062 X is on acceptor aHOH bisector
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