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 BrONO (Bromine nitrite)

1907021335
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   305  
Energy 298.15K   285  
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   313  
HOMO-LUMO Energies HOMO energies   301  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  301  
Internal Coordinates bond lengths bond angles  299 
Products of moments of inertia moments of inertia  290 
Rotational Constants rotational constants  298 
Point Group  321 
Vibrations Vibrational Frequencies vibrations fun. 294x
Vibrational Intensities  283 
Zero-point energies  294 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 0  
Electrostatics Atom charges   197  
Dipole dipole  206 
Quadrupole quadrupole  200 
Polarizability polarizability  218 
Other results Spin   0  
Number of basis functions   24  
Conformations   2 x