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

All data (experiment and calculated) in the CCCBDB for BrONO (Bromine nitrite)

INChI
InChI=1S/BrNO2/c1-4-2-3

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   247  
Energy 298.15K   7  
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   246  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  228  
Internal Coordinates bond lengths bond angles  228 
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  224 
Point Group  247 
Vibrations Vibrational Frequencies vibrations x224x
Vibrational Intensities  210 
Zero-point energies  224 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   136  
Dipole dipole  136 
Quadrupole quadrupole  136 
Polarizability polarizability  122 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   2 x