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

All data (experiment and calculated) in the CCCBDB for ND3 (Ammonia-d3)

Other names

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   302  
Energy 298.15K   245  
Atomization Enthalpy 298.15K x242x
Atomization Enthalpy 0K x245x
Entropy (298.15K) entropy x204x
Entropy at any temperature   204  
Integrated Heat Capacity integrated heat capacity x204x
Heat Capacity (Cp) Heat capacity x204x
Nuclear Repulsion Energy   260  
HOMO-LUMO Energies HOMO energies   257  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  219  
Internal Coordinates bond lengths bond angles  219 
Products of moments of inertia moments of inertia x236x
Rotational Constants rotational constants x241x
Point Group  242 
Vibrations Vibrational Frequencies vibrations x239x
Vibrational Intensities  212 
Zero-point energies x239x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   177  
Dipole dipole  165 
Quadrupole quadrupole  159 
Polarizability polarizability  154 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   6  
Conformations   1