return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3NH3+ (protonated methylamine)

INChI
InChI=1S/CH5N/c1-2/h2H2,1H3/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   238  
Energy 298.15K   11  
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   233  
HOMO-LUMO Energies HOMO energies   233  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  233  
Internal Coordinates bond lengths bond angles  233 
Products of moments of inertia moments of inertia  220 
Rotational Constants rotational constants  228 
Point Group  234 
Vibrations Vibrational Frequencies vibrations  240 
Vibrational Intensities  228 
Zero-point energies  240 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   127  
Dipole dipole  137 
Quadrupole quadrupole  133 
Polarizability polarizability  137 
Other results Spin   4  
Number of basis functions   4  
Diagnostics   0  
Conformations   1