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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   200  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  171 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  166 
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  184 
Vibrational Intensities  183 
Zero-point energies  184 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  162 
Quadrupole quadrupole  101 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1