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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   583  
Energy 298.15K   183  
Atomization Enthalpy 298.15K  88 
Atomization Enthalpy 0K  91 
Entropy (298.15K) entropy  108 
Entropy at any temperature   108  
Integrated Heat Capacity integrated heat capacity  108 
Heat Capacity (Cp) Heat capacity  108 
Nuclear Repulsion Energy   521  
HOMO-LUMO Energies HOMO energies   430  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  512  
Internal Coordinates bond lengths bond angles x512x
Products of moments of inertia moments of inertia  507 
Rotational Constants rotational constants  518 
Point Group  522 
Vibrations Vibrational Frequencies vibrations x513x
Vibrational Intensities  503 
Zero-point energies x513x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   298  
Dipole dipole  387 
Quadrupole quadrupole  337 
Polarizability polarizability  322 
Other results Spin   0  
Number of basis functions   35  
Diagnostics   3  
Conformations   1