return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for NH4 (Ammonium radical)

1907021335
Other names
Nitrogen tetrahydride;
INChI
InChI=1S/H4N/h1H4

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   659  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   660  
HOMO-LUMO Energies HOMO energies   563  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  658  
Internal Coordinates bond lengths bond angles  658 
Products of moments of inertia moments of inertia  650 
Rotational Constants rotational constants  658 
Point Group  661 
Vibrations Vibrational Frequencies vibrations fun. 652x
Vibrational Intensities  559 
Zero-point energies  652 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   416  
Electronic States Electronic states   0  
Electrostatics Atom charges   380  
Dipole dipole  510 
Quadrupole quadrupole  419 
Polarizability polarizability  407 
Other results Spin   660  
Number of basis functions   67  
Conformations   1