return to home page

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

All data (experiment and calculated) in the CCCBDB for ClO (Monochlorine monoxide)

Other names
Chlorine oxide;
INChI
InChI=1/ClO/c1-2

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   562  
Energy 298.15K   283  
Atomization Enthalpy 298.15K x268x
Atomization Enthalpy 0K x278x
Entropy (298.15K) entropy x260x
Entropy at any temperature   260  
Integrated Heat Capacity integrated heat capacity x260x
Heat Capacity (Cp) Heat capacity x260x
Nuclear Repulsion Energy   523  
HOMO-LUMO Energies HOMO energies   438  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x459  
Internal Coordinates bond lengths bond angles x459x
Products of moments of inertia moments of inertia x461x
Rotational Constants rotational constants x471x
Point Group  506 
Vibrations Vibrational Frequencies vibrations x470x
Vibrational Intensities  413 
Zero-point energies x470x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   321  
Dipole dipole x347x
Quadrupole quadrupole  339 
Polarizability polarizability  261 
Other results Spin   456  
Number of basis functions   36  
Diagnostics   6  
Conformations   1