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

All data (experiment and calculated) in the CCCBDB for OBrO (OBrO)


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   257  
Energy 298.15K   8  
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   256  
HOMO-LUMO Energies HOMO energies   256  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  255  
Internal Coordinates bond lengths bond angles  255 
Products of moments of inertia moments of inertia  244 
Rotational Constants rotational constants  250 
Point Group  257 
Vibrations Vibrational Frequencies vibrations x249x
Vibrational Intensities  219 
Zero-point energies  249 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   144  
Dipole dipole  144 
Quadrupole quadrupole  140 
Polarizability polarizability  130 
Other results Spin   256  
Number of basis functions   27  
Diagnostics   0  
Conformations   1