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

All data (experiment and calculated) in the CCCBDB for DF (Hydrofluoric acid-d)

Other names
Deuterium fluoride; Hydrofluoric acid-d;
INChI
InChI=1/FH/h1H/i/hD

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   353  
Energy 298.15K   101  
Atomization Enthalpy 298.15K x91x
Atomization Enthalpy 0K x90x
Entropy (298.15K) entropy x50x
Entropy at any temperature   50  
Integrated Heat Capacity integrated heat capacity x50x
Heat Capacity (Cp) Heat capacity x50x
Nuclear Repulsion Energy   310  
HOMO-LUMO Energies HOMO energies   309  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x273  
Internal Coordinates bond lengths bond angles x273x
Products of moments of inertia moments of inertia x280x
Rotational Constants rotational constants x289x
Point Group  293 
Vibrations Vibrational Frequencies vibrations x286x
Vibrational Intensities  250 
Zero-point energies x286x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole  162 
Quadrupole quadrupole  153 
Polarizability polarizability  166 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   6  
Conformations   1