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

All data (experiment and calculated) in the CCCBDB for BBr3 (Boron tribromide)

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   319  
Energy 298.15K   6  
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  0 
Nuclear Repulsion Energy   317  
HOMO-LUMO Energies HOMO energies   317  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x317  
Internal Coordinates bond lengths bond angles x317x
Products of moments of inertia moments of inertia  308 
Rotational Constants rotational constants  315 
Point Group  318 
Vibrations Vibrational Frequencies vibrations x314x
Vibrational Intensities  285 
Zero-point energies x314x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   193  
Dipole dipole  255 
Quadrupole quadrupole  224 
Polarizability polarizability  193 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1