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 NH2+ (Amino cation)

1907021335
INChI
InChI=1S/H2N/h1H2/q+1

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   1203  
Energy 298.15K   1164  
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   1153  
HOMO-LUMO Energies HOMO energies   1030  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  1203  
Internal Coordinates bond lengths bond angles  1203 
Products of moments of inertia moments of inertia  1191 
Rotational Constants rotational constants  1203 
Point Group  1204 
Vibrations Vibrational Frequencies vibrations fun. 1202x
Vibrational Intensities  1040 
Zero-point energies  1202 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 588  
Electrostatics Atom charges   688  
Dipole dipole  936 
Quadrupole quadrupole  772 
Polarizability polarizability  772 
Other results Spin   619  
Number of basis functions   110  
Conformations   1