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

All data (experiment and calculated) in the CCCBDB for C2H8N2 (Ethylenediamine)

Other names
β-Aminoethylamine; 1,2-Diaminoaethan; 1,2-Diamino-ethaan; 1,2-Diaminoethane; 1,2-Diamino-ethano; 1,2-Ethanediamine; 1,2-Ethylenediamine; Aethaldiamin; Aethylenediamin; Diaminoethane; Dimethylenediamine; Ethane-1,2-diamine; Ethyleendiamine; Ethylendiamine; Ethylenediamine; NCI-C60402; UN 1604; beta-Aminoethylamine; en;
INChI
InChI=1/C2H8N2/c3-1-2-4/h1-4H2

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   239  
Energy 298.15K   219  
Atomization Enthalpy 298.15K x214x
Atomization Enthalpy 0K  217 
Entropy (298.15K) entropy  197 
Entropy at any temperature   197  
Integrated Heat Capacity integrated heat capacity  197 
Heat Capacity (Cp) Heat capacity  197 
Nuclear Repulsion Energy   208  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia  205 
Rotational Constants rotational constants  209 
Point Group  210 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  193 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  137 
Quadrupole quadrupole  137 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1