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

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


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   1066  
Energy 298.15K   23  
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   1065  
HOMO-LUMO Energies HOMO energies   1063  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  1064  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  1044 
Rotational Constants rotational constants  1062 
Point Group  1067 
Vibrations Vibrational Frequencies vibrations  884 
Vibrational Intensities  795 
Zero-point energies  884 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   598  
Dipole dipole  737 
Quadrupole quadrupole  678 
Polarizability polarizability  552 
Other results Spin   1060  
Number of basis functions   85  
Diagnostics   0  
Conformations   3 x