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 anion)

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   96  
Energy 298.15K   70  
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   84  
HOMO-LUMO Energies HOMO energies   89  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  103  
Internal Coordinates bond lengths bond angles  103 
Products of moments of inertia moments of inertia  83 
Rotational Constants rotational constants  89 
Point Group  92 
Vibrations Vibrational Frequencies vibrations  85 
Vibrational Intensities  288 
Zero-point energies  85 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   47  
Dipole dipole  74 
Quadrupole quadrupole  65 
Polarizability polarizability  207 
Other results Spin   85  
Number of basis functions   163  
Conformations   2 x