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

All data (experiment and calculated) in the CCCBDB for BH (Boron monohydride)

Other names
Borane; Borane(1);

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 x    
Energy 0K   317  
Energy 298.15K   289  
Atomization Enthalpy 298.15K x280x
Atomization Enthalpy 0K x287x
Entropy (298.15K) entropy x245x
Entropy at any temperature   245  
Integrated Heat Capacity integrated heat capacity x245x
Heat Capacity (Cp) Heat capacity x245x
Nuclear Repulsion Energy   273  
HOMO-LUMO Energies HOMO energies   266  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x227  
Internal Coordinates bond lengths bond angles x227x
Products of moments of inertia moments of inertia x246x
Rotational Constants rotational constants x250x
Point Group  253 
Vibrations Vibrational Frequencies vibrations x251x
Vibrational Intensities  221 
Zero-point energies x251x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   176  
Dipole dipole x169x
Quadrupole quadrupole  164 
Polarizability polarizability  152 
Other results Spin   1  
Number of basis functions   35  
Diagnostics   6  
Conformations   1