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

All data (experiment and calculated) in the CCCBDB for DCl (Hydrochloric acid-d)

Other names
Hydrochloric acid-d;
INChI
InChI=1/ClH/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   282  
Energy 298.15K   206  
Atomization Enthalpy 298.15K x202x
Atomization Enthalpy 0K x204x
Entropy (298.15K) entropy x191x
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity x191x
Heat Capacity (Cp) Heat capacity x191x
Nuclear Repulsion Energy   248  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x228  
Internal Coordinates bond lengths bond angles x228x
Products of moments of inertia moments of inertia x226x
Rotational Constants rotational constants x231x
Point Group  233 
Vibrations Vibrational Frequencies vibrations x231x
Vibrational Intensities  208 
Zero-point energies x231x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   170  
Dipole dipole  158 
Quadrupole quadrupole  98 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   6  
Conformations   1