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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   205  
Energy 298.15K   178  
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   187  
HOMO-LUMO Energies HOMO energies   60  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  178 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  180 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  157 
Quadrupole quadrupole  150 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1