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

All data (experiment and calculated) in the CCCBDB for HOBr+ (Hypobromous acid cation)


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   361  
Energy 298.15K   10  
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   362  
HOMO-LUMO Energies HOMO energies   356  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  356  
Internal Coordinates bond lengths bond angles  356 
Products of moments of inertia moments of inertia  345 
Rotational Constants rotational constants  353 
Point Group  363 
Vibrations Vibrational Frequencies vibrations  353 
Vibrational Intensities  304 
Zero-point energies  353 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   209  
Dipole dipole  275 
Quadrupole quadrupole  247 
Polarizability polarizability  190 
Other results Spin   362  
Number of basis functions   58  
Diagnostics   0  
Conformations   1