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

All data (experiment and calculated) in the CCCBDB for BH3NH3 (borane ammonia)

INChI
InChI=1S/BH6N/c1-2/h1-2H3

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   208  
Energy 298.15K   9  
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   202  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation  16 
Geometries Cartesians x202  
Internal Coordinates bond lengths bond angles x202x
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants x202x
Point Group  203 
Vibrations Vibrational Frequencies vibrations  212 
Vibrational Intensities  212 
Zero-point energies  212 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   129  
Dipole dipole  129 
Quadrupole quadrupole  129 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1