return to home page

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

All data (experiment and calculated) in the CCCBDB for BH3 (boron trihydride)

Other names
Borane; Borane(3);
INChI
InChI=1/BH3/h1H3

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   735  
Energy 298.15K   312  
Atomization Enthalpy 298.15K x298x
Atomization Enthalpy 0K x302x
Entropy (298.15K) entropy x257x
Entropy at any temperature   257  
Integrated Heat Capacity integrated heat capacity x257x
Heat Capacity (Cp) Heat capacity x257x
Nuclear Repulsion Energy   682  
HOMO-LUMO Energies HOMO energies   593  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x612  
Internal Coordinates bond lengths bond angles x612x
Products of moments of inertia moments of inertia x627x
Rotational Constants rotational constants x637x
Point Group  666 
Vibrations Vibrational Frequencies vibrations  635 
Vibrational Intensities  546 
Zero-point energies  635 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   385  
Dipole dipole x449x
Quadrupole quadrupole  414 
Polarizability polarizability  360 
Other results Spin   4  
Number of basis functions   85  
Diagnostics   6  
Conformations   1