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

All data (experiment and calculated) in the CCCBDB for ClOOCl (Dichlorine dioxide)

INChI
InChI=1S/Cl2O2/c1-3-4-2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   29  
Energy 298.15K   4  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   28  
HOMO-LUMO Energies HOMO energies   28  
Barriers to Internal Rotation internal rotation  2 
Geometries Cartesians x28  
Internal Coordinates bond lengths bond angles x28x
Products of moments of inertia moments of inertia x26x
Rotational Constants rotational constants x28x
Point Group  29 
Vibrations Vibrational Frequencies vibrations x28x
Vibrational Intensities  24 
Zero-point energies  28 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   13  
Dipole dipole  13 
Quadrupole quadrupole  12 
Polarizability polarizability  13 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   0  
Conformations   1