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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   217  
Energy 298.15K   10  
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   211  
HOMO-LUMO Energies HOMO energies   211  
Barriers to Internal Rotation internal rotation  16 
Geometries Cartesians x211  
Internal Coordinates bond lengths bond angles x211x
Products of moments of inertia moments of inertia  204 
Rotational Constants rotational constants x211x
Point Group  212 
Vibrations Vibrational Frequencies vibrations  220 
Vibrational Intensities  220 
Zero-point energies  220 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   134  
Dipole dipole  133 
Quadrupole quadrupole  131 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1