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

All data (experiment and calculated) in the CCCBDB for BH2- (boron dihydride anion)


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   729  
Energy 298.15K   20  
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   731  
HOMO-LUMO Energies HOMO energies   642  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  730  
Internal Coordinates bond lengths bond angles  730 
Products of moments of inertia moments of inertia  715 
Rotational Constants rotational constants  730 
Point Group  733 
Vibrations Vibrational Frequencies vibrations  730 
Vibrational Intensities  642 
Zero-point energies  730 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   360  
Electrostatics Atom charges   425  
Dipole dipole  561 
Quadrupole quadrupole  493 
Polarizability polarizability  410 
Other results Spin   370  
Number of basis functions   36  
Diagnostics   0  
Conformations   1