National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   321  
Energy 298.15K   255  
Atomization Enthalpy 298.15K x234x
Atomization Enthalpy 0K x233x
Entropy (298.15K) entropy x215x
Entropy at any temperature   215  
Integrated Heat Capacity integrated heat capacity x215x
Heat Capacity (Cp) Heat capacity  215 
Nuclear Repulsion Energy   279  
HOMO-LUMO Energies HOMO energies   275  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  241  
Internal Coordinates bond lengths bond angles x241x
Products of moments of inertia moments of inertia  257 
Rotational Constants rotational constants  260 
Point Group  260 
Vibrations Vibrational Frequencies vibrations x6168x
Vibrational Intensities  271 
Zero-point energies x257x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   188  
Dipole dipole x201x
Quadrupole quadrupole  131 
Polarizability polarizability  164 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36