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

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


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 x    
Energy 0K   614  
Energy 298.15K   207  
Atomization Enthalpy 298.15K  191 
Atomization Enthalpy 0K x191x
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity  177 
Nuclear Repulsion Energy   593  
HOMO-LUMO Energies HOMO energies   542  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x586  
Internal Coordinates bond lengths bond angles x586x
Products of moments of inertia moments of inertia x575x
Rotational Constants rotational constants x587x
Point Group  594 
Vibrations Vibrational Frequencies vibrations x586x
Vibrational Intensities  534 
Zero-point energies x586x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   408  
Dipole dipole x414x
Quadrupole quadrupole  372 
Polarizability polarizability  342 
Other results Spin   0  
Number of basis functions   58  
Diagnostics   6  
Conformations   1