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 NHCHNH2 (aminomethanimine)


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   281  
Energy 298.15K   208  
Atomization Enthalpy 298.15K  186 
Atomization Enthalpy 0K  210 
Entropy (298.15K) entropy  172 
Entropy at any temperature   172  
Integrated Heat Capacity integrated heat capacity  172 
Heat Capacity (Cp) Heat capacity  172 
Nuclear Repulsion Energy   255  
HOMO-LUMO Energies HOMO energies   241  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  231  
Internal Coordinates bond lengths bond angles  231 
Products of moments of inertia moments of inertia  252 
Rotational Constants rotational constants  256 
Point Group  258 
Vibrations Vibrational Frequencies vibrations  3300 
Vibrational Intensities  227 
Zero-point energies  220 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   242  
Dipole dipole  158 
Quadrupole quadrupole  153 
Polarizability polarizability  158 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36