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

All data (experiment and calculated) in the CCCBDB for C3H6N2 (3-Aminopropionitrile)

Other names
β-Alaminenitrile; β-Alaninenitrile; β-Aminoethyl cyanide; β-Aminopropionitrile; β-Cyanoethylamine; 2-Cyanoethylamine; 3-Aminopropanenitrile; 3-Aminopropionitrile; Aminopropionitrile; BAPN; Propanenitrile, 3-amino-; Propionitrile, 3-amino-; beta-Alaminenitrile; beta-Alaninenitrile; beta-Aminoethyl cyanide; beta-Aminopropionitrile; beta-Cyanoethylamine; 3-aminopropanenitrile;
INChI
InChI=1/C3H6N2/c4-2-1-3-5/h1-2,4H2

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   190  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x172x
Atomization Enthalpy 0K  178 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  164 
Heat Capacity (Cp) Heat capacity  164 
Nuclear Repulsion Energy   172  
HOMO-LUMO Energies HOMO energies   48  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  168 
Vibrational Intensities  167 
Zero-point energies  168 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  148 
Quadrupole quadrupole  143 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1