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

All data (experiment and calculated) in the CCCBDB for CH3CH2NH2 (Ethylamine)

Other names
1-Aminoethane; Aethylamine; Aminoethane; Ethanamine; Ethylamine; Etilamina; Etyloamina; Monoethylamine; UN 1036; UN 2270;
INChI
InChI=1/C2H7N/c1-2-3/h2-3H2,1H3

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 x    
Energy 0K   299  
Energy 298.15K   267  
Atomization Enthalpy 298.15K x247x
Atomization Enthalpy 0K x247x
Entropy (298.15K) entropy x228x
Entropy at any temperature   228  
Integrated Heat Capacity integrated heat capacity x228x
Heat Capacity (Cp) Heat capacity  228 
Nuclear Repulsion Energy   261  
HOMO-LUMO Energies HOMO energies   255  
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  236 
Rotational Constants rotational constants  240 
Point Group  240 
Vibrations Vibrational Frequencies vibrations x239x
Vibrational Intensities  233 
Zero-point energies x239x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole x172x
Quadrupole quadrupole  110 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   5  
Conformations   1