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

All data (experiment and calculated) in the CCCBDB for NH2+ (Amino cation)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   509  
Energy 298.15K   21  
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   505  
HOMO-LUMO Energies HOMO energies   266  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  475  
Internal Coordinates bond lengths bond angles  475 
Products of moments of inertia moments of inertia  488 
Rotational Constants rotational constants  503 
Point Group  506 
Vibrations Vibrational Frequencies vibrations x502x
Vibrational Intensities  456 
Zero-point energies  502 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 255  
Electrostatics Atom charges   260  
Dipole dipole  274 
Quadrupole quadrupole  268 
Polarizability polarizability  273 
Other results Spin   12  
Number of basis functions   8  
Diagnostics   1  
Conformations   1