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   229  
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   223  
HOMO-LUMO Energies HOMO energies   5  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles  209 
Products of moments of inertia moments of inertia  216 
Rotational Constants rotational constants  223 
Point Group  224 
Vibrations Vibrational Frequencies vibrations  219 
Vibrational Intensities  206 
Zero-point energies  219 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   0  
Dipole dipole  127 
Quadrupole quadrupole  127 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   1  
Conformations   1