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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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for H2OH2O (water dimer)

Other names

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   514  
Energy 298.15K   121  
Atomization Enthalpy 298.15K  29 
Atomization Enthalpy 0K  30 
Entropy (298.15K) entropy  51 
Entropy at any temperature   51  
Integrated Heat Capacity integrated heat capacity  51 
Heat Capacity (Cp) Heat capacity  51 
Nuclear Repulsion Energy   452  
HOMO-LUMO Energies HOMO energies   371  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  449  
Internal Coordinates bond lengths bond angles x449x
Products of moments of inertia moments of inertia  442 
Rotational Constants rotational constants  449 
Point Group  454 
Vibrations Vibrational Frequencies vibrations x5324x
Vibrational Intensities  478 
Zero-point energies x446x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   248  
Dipole dipole  335 
Quadrupole quadrupole  287 
Polarizability polarizability  271 
Other results Spin   0  
Number of basis functions   31  
Conformations   1  
2015 06 10 17:36