National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

All data (experiment and calculated) in the CCCBDB for NH2- (amino anion)


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   269  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  213 
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   263  
HOMO-LUMO Energies HOMO energies   264  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  249  
Internal Coordinates bond lengths bond angles  249 
Products of moments of inertia moments of inertia  256 
Rotational Constants rotational constants  264 
Point Group  265 
Vibrations Vibrational Frequencies vibrations x813x
Vibrational Intensities  251 
Zero-point energies x264x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole  161 
Quadrupole quadrupole  158 
Polarizability polarizability  162 
Other results Spin   5  
Number of basis functions   41  
Conformations   1  
2015 06 10 17:36