return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for H2ONH3 (Water Ammonia Dimer)

1907021335
INChI
InChI=1S/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   201  
Energy 298.15K   155  
Atomization Enthalpy 298.15K  56 
Atomization Enthalpy 0K  56 
Entropy (298.15K) entropy  79 
Entropy at any temperature   79  
Integrated Heat Capacity integrated heat capacity  79 
Heat Capacity (Cp) Heat capacity  79 
Nuclear Repulsion Energy   139  
HOMO-LUMO Energies HOMO energies   119  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  140  
Internal Coordinates bond lengths bond angles x139x
Products of moments of inertia moments of inertia  141 
Rotational Constants rotational constants  144 
Point Group  144 
Vibrations Vibrational Frequencies vibrations  140 
Vibrational Intensities  154 
Zero-point energies  140 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   117  
Dipole dipole  127 
Quadrupole quadrupole  117 
Polarizability polarizability  115 
Other results Spin   0  
Number of basis functions   5  
Conformations   1