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

All data (experiment and calculated) in the CCCBDB for NH3NH3 (Ammonia Dimer)


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   681  
Energy 298.15K   166  
Atomization Enthalpy 298.15K  78 
Atomization Enthalpy 0K  79 
Entropy (298.15K) entropy x90x
Entropy at any temperature   90  
Integrated Heat Capacity integrated heat capacity  90 
Heat Capacity (Cp) Heat capacity  90 
Nuclear Repulsion Energy   599  
HOMO-LUMO Energies HOMO energies   464  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  559  
Internal Coordinates bond lengths bond angles  559 
Products of moments of inertia moments of inertia  517 
Rotational Constants rotational constants  527 
Point Group  620 
Vibrations Vibrational Frequencies vibrations  524 
Vibrational Intensities  502 
Zero-point energies  524 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   341  
Dipole dipole x452x
Quadrupole quadrupole  408 
Polarizability polarizability  354 
Other results Spin   0  
Number of basis functions   42  
Diagnostics   3  
Conformations   2 x