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 CH2NH2+ (methyleneamine cation)

1907021335
Other names
aminomethylium; iminomethylium;
INChI
InChI=1S/CH3N/c1-2/h2H,1H2/p+1
InChI=1S/CH4N/c1-2/h1-2H2/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   516  
Energy 298.15K   28  
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   510  
HOMO-LUMO Energies HOMO energies   436  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  496  
Internal Coordinates bond lengths bond angles  495 
Products of moments of inertia moments of inertia  500 
Rotational Constants rotational constants  510 
Point Group  513 
Vibrations Vibrational Frequencies vibrations  507 
Vibrational Intensities  641 
Zero-point energies  507 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   285  
Dipole dipole  366 
Quadrupole quadrupole  297 
Polarizability polarizability  350 
Other results Spin   0  
Number of basis functions   30  
Conformations   1