return to home page

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

All data (experiment and calculated) in the CCCBDB for BH- (boron monohydride anion)

INChI
InChI=1S/BH/h1H/q-1

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   632  
Energy 298.15K   246  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  220 
Entropy (298.15K) entropy x218x
Entropy at any temperature   218  
Integrated Heat Capacity integrated heat capacity  218 
Heat Capacity (Cp) Heat capacity  218 
Nuclear Repulsion Energy   625  
HOMO-LUMO Energies HOMO energies   625  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  611  
Internal Coordinates bond lengths bond angles  611 
Products of moments of inertia moments of inertia  610 
Rotational Constants rotational constants  624 
Point Group  626 
Vibrations Vibrational Frequencies vibrations  624 
Vibrational Intensities  552 
Zero-point energies  624 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 371  
Electrostatics Atom charges   348  
Dipole dipole  429 
Quadrupole quadrupole  396 
Polarizability polarizability  347 
Other results Spin   624  
Number of basis functions   35  
Diagnostics   1  
Conformations   1