return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for BrOO (Bromine dioxide)

1907021335
INChI
InChI=1S/BrO2/c1-3-2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   571  
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   572  
HOMO-LUMO Energies HOMO energies   524  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  572  
Internal Coordinates bond lengths bond angles  11 
Products of moments of inertia moments of inertia  564 
Rotational Constants rotational constants  570 
Point Group  573 
Vibrations Vibrational Frequencies vibrations fun. 565x
Vibrational Intensities  522 
Zero-point energies  565 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   399  
Electronic States Electronic states   0  
Electrostatics Atom charges   359  
Dipole dipole  470 
Quadrupole quadrupole  394 
Polarizability polarizability  393 
Other results Spin   572  
Number of basis functions   23  
Conformations   1