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

All data (experiment and calculated) in the CCCBDB for HD (Deuterium hydride)

Other names
Deuterium hydride; Deuterium, mol. with hydrogen; Hydrogen-d1;

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   284  
Energy 298.15K   44  
Atomization Enthalpy 298.15K x33x
Atomization Enthalpy 0K x33x
Entropy (298.15K) entropy x5x
Entropy at any temperature   5  
Integrated Heat Capacity integrated heat capacity x5x
Heat Capacity (Cp) Heat capacity x5x
Nuclear Repulsion Energy   265  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x237  
Internal Coordinates bond lengths bond angles x237x
Products of moments of inertia moments of inertia x243x
Rotational Constants rotational constants x250x
Point Group  266 
Vibrations Vibrational Frequencies vibrations x250x
Vibrational Intensities  246 
Zero-point energies x250x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  162 
Quadrupole quadrupole  160 
Polarizability polarizability x162x
Other results Spin   0  
Number of basis functions   4  
Diagnostics   6  
Conformations   1