return to home page

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

All data (experiment and calculated) in the CCCBDB for C4H12N2 (2-Methyl-1,2-propanediamine)

Other names
1,2-Diamino-2-methylpropane; 1,2-Propanediamine, 2-methyl-; 2-Methyl-1,2-propanediamine; Methyl-2 propanediamine-1,2; 2-methylpropane-1,2-diamine;
INChI
InChI=1/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   175  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   167  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  165 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  144 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1