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

All data (experiment and calculated) in the CCCBDB for D (Deuterium atom)

Other names
Deuterium; Deuterium atom;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   238  
Energy 298.15K   228  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x219x
Entropy at any temperature   219  
Integrated Heat Capacity integrated heat capacity x219x
Heat Capacity (Cp) Heat capacity x219x
Nuclear Repulsion Energy   43  
HOMO-LUMO Energies HOMO energies   4  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  2  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  67 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   54  
Dipole dipole x54x
Quadrupole quadrupole  50 
Polarizability polarizability  2 
Other results Spin   62  
Number of basis functions   1  
Diagnostics   2  
Conformations   1