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

All data (experiment and calculated) in the CCCBDB for DOCl (Hypochlorous acid-d)

Other names
DOCl; Hypochlorous acid-D;
INChI
InChI=1/ClHO/c1-2/h2H/i2D

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   268  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K x173x
Entropy (298.15K) entropy x156x
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity x156x
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   235  
HOMO-LUMO Energies HOMO energies   227  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  214  
Internal Coordinates bond lengths bond angles  214 
Products of moments of inertia moments of inertia x211x
Rotational Constants rotational constants x217x
Point Group  217 
Vibrations Vibrational Frequencies vibrations x214x
Vibrational Intensities  205 
Zero-point energies x214x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole  165 
Quadrupole quadrupole  107 
Polarizability polarizability  153 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   6  
Conformations   1