return to home page

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

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

INChI
InChI=1S/BH3/h1H3/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   450  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   446  
HOMO-LUMO Energies HOMO energies   446  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  446  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  438 
Rotational Constants rotational constants  446 
Point Group  448 
Vibrations Vibrational Frequencies vibrations  270 
Vibrational Intensities  237 
Zero-point energies  270 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   255  
Dipole dipole  260 
Quadrupole quadrupole  259 
Polarizability polarizability  231 
Other results Spin   442  
Number of basis functions   35  
Diagnostics   0  
Conformations   2 x