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

All data (experiment and calculated) in the CCCBDB for H2O (Water)

Other names
Dihydrogen oxide; Distilled water; Ice; Water vapor; Water; oxidane;
INChI
InChI=1/H2O/h1H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   793  
Energy 298.15K   319  
Atomization Enthalpy 298.15K x301x
Atomization Enthalpy 0K x305x
Entropy (298.15K) entropy x272x
Entropy at any temperature   272  
Integrated Heat Capacity integrated heat capacity x272x
Heat Capacity (Cp) Heat capacity x272x
Nuclear Repulsion Energy   741  
HOMO-LUMO Energies HOMO energies   722  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x697  
Internal Coordinates bond lengths bond angles x697x
Products of moments of inertia moments of inertia x721x
Rotational Constants rotational constants x725x
Point Group  726 
Vibrations Vibrational Frequencies vibrations x723x
Vibrational Intensities x589x
Zero-point energies x723x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   377  
Dipole dipole x424x
Quadrupole quadrupole x382x
Polarizability polarizability x353x
Other results Spin   4  
Number of basis functions   37  
Diagnostics   6  
Conformations   1