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

All data (experiment and calculated) in the CCCBDB for D2 (Deuterium diatomic)

Other names
Deuterium; UN 1957; diduterium;
INChI
InChI=1/H2/h1H/i1+1D

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   303  
Energy 298.15K   67  
Atomization Enthalpy 298.15K x20x
Atomization Enthalpy 0K x23x
Entropy (298.15K) entropy x33x
Entropy at any temperature   33  
Integrated Heat Capacity integrated heat capacity x33x
Heat Capacity (Cp) Heat capacity x33x
Nuclear Repulsion Energy   259  
HOMO-LUMO Energies HOMO energies   283  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x236  
Internal Coordinates bond lengths bond angles x236x
Products of moments of inertia moments of inertia x247x
Rotational Constants rotational constants x253x
Point Group  262 
Vibrations Vibrational Frequencies vibrations x252x
Vibrational Intensities  251 
Zero-point energies x252x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole x160x
Quadrupole quadrupole  154 
Polarizability polarizability x164x
Other results Spin   0  
Number of basis functions   4  
Diagnostics   6  
Conformations   1