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

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


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   41  
Energy 298.15K   6  
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   40  
HOMO-LUMO Energies HOMO energies   40  
Barriers to Internal Rotation internal rotation  2 
Geometries Cartesians x40  
Internal Coordinates bond lengths bond angles x39x
Products of moments of inertia moments of inertia x36x
Rotational Constants rotational constants x40x
Point Group  41 
Vibrations Vibrational Frequencies vibrations x39x
Vibrational Intensities  35 
Zero-point energies  39 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   19  
Dipole dipole  20 
Quadrupole quadrupole  16 
Polarizability polarizability  20 
Other results Spin   0  
Number of basis functions   9  
Diagnostics   0  
Conformations   1