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

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

INChI
InChI=1/H6N2/c1-3-2/h1H2,2H3

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   169  
Energy 298.15K   151  
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   87  
HOMO-LUMO Energies HOMO energies   80  
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  105 
Rotational Constants rotational constants  107 
Point Group  108 
Vibrations Vibrational Frequencies vibrations  104 
Vibrational Intensities  102 
Zero-point energies  104 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   73  
Dipole dipole x85x
Quadrupole quadrupole  84 
Polarizability polarizability  83 
Other results Spin   0  
Number of basis functions   10  
Diagnostics   3  
Conformations   2 x