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

All data (experiment and calculated) in the CCCBDB for NH3 (Ammonia)

Other names
Ammonia; Ammonia gas; Ammonia, anhydrous; Anhydrous ammonia; Aromatic Ammonia, Vaporole; Nitro-Sil; Spirit of Hartshorn; azane;
INChI
InChI=1/H3N/h1H3

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   862  
Energy 298.15K   318  
Atomization Enthalpy 298.15K x299x
Atomization Enthalpy 0K x304x
Entropy (298.15K) entropy x271x
Entropy at any temperature   271  
Integrated Heat Capacity integrated heat capacity x271x
Heat Capacity (Cp) Heat capacity x271x
Nuclear Repulsion Energy   792  
HOMO-LUMO Energies HOMO energies   775  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x752  
Internal Coordinates bond lengths bond angles x752x
Products of moments of inertia moments of inertia x764x
Rotational Constants rotational constants x768x
Point Group  772 
Vibrations Vibrational Frequencies vibrations x767x
Vibrational Intensities x604x
Zero-point energies x767x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   390  
Dipole dipole x448x
Quadrupole quadrupole x395x
Polarizability polarizability x366x
Other results Spin   4  
Number of basis functions   9  
Diagnostics   6  
Conformations   1