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 CH2NCH3 (N-methylmethanimine)

Other names
2-Azapropene; N-methylenemethanamine;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   222  
Energy 298.15K   11  
Atomization Enthalpy 298.15K x0x
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   216  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  216  
Internal Coordinates bond lengths bond angles x216x
Products of moments of inertia moments of inertia x208x
Rotational Constants rotational constants x216x
Point Group  218 
Vibrations Vibrational Frequencies vibrations  4068 
Vibrational Intensities  227 
Zero-point energies  226 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   136  
Dipole dipole x144x
Quadrupole quadrupole  138 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36