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

All data (experiment and calculated) in the CCCBDB for OClO (Chlorine dioxide)

Other names
Alcide; Anthium dioxcide; Chlorine dioxide; Chlorine oxide; Chlorine oxide (ClO2); Chlorine peroxide; Chlorine(IV) oxide; Chloroperoxyl; Chloryl radical; Doxcide 50;
INChI
InChI=1/ClO2/c2-1-3

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   274  
Energy 298.15K   230  
Atomization Enthalpy 298.15K x225x
Atomization Enthalpy 0K x234x
Entropy (298.15K) entropy x213x
Entropy at any temperature   213  
Integrated Heat Capacity integrated heat capacity x213x
Heat Capacity (Cp) Heat capacity x213x
Nuclear Repulsion Energy   236  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x207  
Internal Coordinates bond lengths bond angles x207x
Products of moments of inertia moments of inertia x212x
Rotational Constants rotational constants x217x
Point Group  220 
Vibrations Vibrational Frequencies vibrations x214x
Vibrational Intensities  208 
Zero-point energies x214x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   177  
Dipole dipole x164x
Quadrupole quadrupole  166 
Polarizability polarizability  142 
Other results Spin   169  
Number of basis functions   7  
Diagnostics   5  
Conformations   1