return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for ClO (Monochlorine monoxide)

1907021335
Other names
Chlorine oxide;
INChI
InChI=1S/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   872  
Energy 298.15K   40  
Atomization Enthalpy 298.15K x26x
Atomization Enthalpy 0K x28x
Entropy (298.15K) entropy x21x
Entropy at any temperature   21  
Integrated Heat Capacity integrated heat capacity x21x
Heat Capacity (Cp) Heat capacity x21x
Nuclear Repulsion Energy   847  
HOMO-LUMO Energies HOMO energies   716  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x820  
Internal Coordinates bond lengths bond angles x820x
Products of moments of inertia moments of inertia x812x
Rotational Constants rotational constants x822x
Point Group  849 
Vibrations Vibrational Frequencies vibrations fun. har.819x
Vibrational Intensities  1170 
Zero-point energies x819x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   502  
Electronic States Electronic states x 0  
Electrostatics Atom charges   493  
Dipole dipole x650x
Quadrupole quadrupole  539 
Polarizability polarizability  494 
Other results Spin   849  
Number of basis functions   89  
Conformations   1