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 CH2NH (Methanimine)

Other names
Methanimine; Methyleneimine;

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 x    
Energy 0K   315  
Energy 298.15K   247  
Atomization Enthalpy 298.15K  241 
Atomization Enthalpy 0K x241x
Entropy (298.15K) entropy  208 
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity  208 
Heat Capacity (Cp) Heat capacity  208 
Nuclear Repulsion Energy   266  
HOMO-LUMO Energies HOMO energies   262  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x226  
Internal Coordinates bond lengths bond angles x226x
Products of moments of inertia moments of inertia x243x
Rotational Constants rotational constants x247x
Point Group  248 
Vibrations Vibrational Frequencies vibrations x2205x
Vibrational Intensities  253 
Zero-point energies x245x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   192  
Dipole dipole x205x
Quadrupole quadrupole  188 
Polarizability polarizability  174 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36