return to home page

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

All data (experiment and calculated) in the CCCBDB for BrONO2 (Bromine nitrate)

INChI
InChI=1S/BrNO3/c1-5-2(3)4

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   4  
Energy 298.15K   0  
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   4  
HOMO-LUMO Energies HOMO energies   4  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  4  
Internal Coordinates bond lengths bond angles  4 
Products of moments of inertia moments of inertia  4 
Rotational Constants rotational constants  4 
Point Group  5 
Vibrations Vibrational Frequencies vibrations x4x
Vibrational Intensities  4 
Zero-point energies  4 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   3  
Dipole dipole  3 
Quadrupole quadrupole  3 
Polarizability polarizability  3 
Other results Spin   0  
Number of basis functions   1  
Diagnostics   0  
Conformations   1