National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

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   273  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K x167x
Entropy (298.15K) entropy x151x
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity x151x
Heat Capacity (Cp) Heat capacity x151x
Nuclear Repulsion Energy   238  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  218  
Internal Coordinates bond lengths bond angles  218 
Products of moments of inertia moments of inertia x216x
Rotational Constants rotational constants x221x
Point Group  221 
Vibrations Vibrational Frequencies vibrations x654x
Vibrational Intensities  219 
Zero-point energies x218x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole  171 
Quadrupole quadrupole  115 
Polarizability polarizability  160 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36