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

All data (experiment and calculated) in the CCCBDB for C3H10N2 (1,2-Diaminopropane)

Other names
1,2-Diaminopropane; 1,2-Propanediamine; 1,2-Propylenediamine; Propylenediamine; UN 2258; propane-1,2-diamine;
INChI
InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3

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   183  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  171 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  150  
Internal Coordinates bond lengths bond angles  150 
Products of moments of inertia moments of inertia  164 
Rotational Constants rotational constants  168 
Point Group  171 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  169 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  151 
Quadrupole quadrupole  92 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1