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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   260  
Energy 298.15K   220  
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   229  
HOMO-LUMO Energies HOMO energies   224  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  220  
Internal Coordinates bond lengths bond angles x220x
Products of moments of inertia moments of inertia  225 
Rotational Constants rotational constants  230 
Point Group  231 
Vibrations Vibrational Frequencies vibrations  217 
Vibrational Intensities  212 
Zero-point energies  217 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x152x
Quadrupole quadrupole  150 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1