return to home page

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

All data (experiment and calculated) in the CCCBDB for NBr (nitrogen monobromide)

Other names

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   359  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   360  
HOMO-LUMO Energies HOMO energies   360  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x360  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  353 
Rotational Constants rotational constants  360 
Point Group  361 
Vibrations Vibrational Frequencies vibrations x360x
Vibrational Intensities  309 
Zero-point energies x360x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   209  
Dipole dipole  275 
Quadrupole quadrupole  247 
Polarizability polarizability  194 
Other results Spin   360  
Number of basis functions   28  
Diagnostics   0  
Conformations   1