return to home page

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   278  
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   241  
HOMO-LUMO Energies HOMO energies   234  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  201  
Internal Coordinates bond lengths bond angles x201x
Products of moments of inertia moments of inertia  216 
Rotational Constants rotational constants  220 
Point Group  220 
Vibrations Vibrational Frequencies vibrations x220x
Vibrational Intensities  214 
Zero-point energies x220x
Vibrational scaling factors x
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x157x
Quadrupole quadrupole  97 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1