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

All data (experiment and calculated) in the CCCBDB for H2ONH3 (Water Ammonia Dimer)

INChI
InChI=1/H5NO/c1-3-2/h2H,1H3

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   159  
Energy 298.15K   146  
Atomization Enthalpy 298.15K  70 
Atomization Enthalpy 0K  71 
Entropy (298.15K) entropy  97 
Entropy at any temperature   97  
Integrated Heat Capacity integrated heat capacity  97 
Heat Capacity (Cp) Heat capacity  97 
Nuclear Repulsion Energy   110  
HOMO-LUMO Energies HOMO energies   78  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  101  
Internal Coordinates bond lengths bond angles x101x
Products of moments of inertia moments of inertia  101 
Rotational Constants rotational constants  102 
Point Group  112 
Vibrations Vibrational Frequencies vibrations  111 
Vibrational Intensities  102 
Zero-point energies  111 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   92  
Dipole dipole  92 
Quadrupole quadrupole  87 
Polarizability polarizability  77 
Other results Spin   0  
Number of basis functions   13  
Diagnostics   4  
Conformations   1