return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for BH3+ (boron trihydride cation)

1907021335
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   1532  
Energy 298.15K   708  
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   1524  
HOMO-LUMO Energies HOMO energies   1316  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  1522  
Internal Coordinates bond lengths bond angles  36 
Products of moments of inertia moments of inertia  1489 
Rotational Constants rotational constants  1508 
Point Group  1530 
Vibrations Vibrational Frequencies vibrations  1295 
Vibrational Intensities  1685 
Zero-point energies  1295 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   15  
Electronic States Electronic states x 0  
Electrostatics Atom charges   876  
Dipole dipole  1052 
Quadrupole quadrupole  942 
Polarizability polarizability  949 
Other results Spin   1526  
Number of basis functions   163  
Conformations   3 x