return to home page

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

All data (experiment and calculated) in the CCCBDB for CH2NH2+ (methyleneamine cation)

INChI
InChI=1S/CH3N/c1-2/h2H,1H2/p+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   240  
Energy 298.15K   220  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  200 
Entropy at any temperature   200  
Integrated Heat Capacity integrated heat capacity  200 
Heat Capacity (Cp) Heat capacity  200 
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   15  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  219  
Internal Coordinates bond lengths bond angles  219 
Products of moments of inertia moments of inertia  226 
Rotational Constants rotational constants  233 
Point Group  234 
Vibrations Vibrational Frequencies vibrations  228 
Vibrational Intensities  215 
Zero-point energies  228 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   0  
Dipole dipole  134 
Quadrupole quadrupole  131 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   1  
Conformations   1