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

All data (experiment and calculated) in the CCCBDB for D2O (Deuterium oxide)

Other names
Deuterium oxide; Dideuterium oxide; Heavy water; Heavy water-d2; Water(sup 2)-H2; Water, heavy; Water-d2;
INChI
InChI=1/H2O/h1H2/i/hD2

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   321  
Energy 298.15K   59  
Atomization Enthalpy 298.15K x53x
Atomization Enthalpy 0K x56x
Entropy (298.15K) entropy x19x
Entropy at any temperature   19  
Integrated Heat Capacity integrated heat capacity x19x
Heat Capacity (Cp) Heat capacity x19x
Nuclear Repulsion Energy   284  
HOMO-LUMO Energies HOMO energies   291  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x242  
Internal Coordinates bond lengths bond angles  242 
Products of moments of inertia moments of inertia x252x
Rotational Constants rotational constants x258x
Point Group  285 
Vibrations Vibrational Frequencies vibrations x253x
Vibrational Intensities  248 
Zero-point energies x253x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole x168x
Quadrupole quadrupole  162 
Polarizability polarizability  163 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   6  
Conformations   1