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 CH2CHCONH2 (Acrylamide)

Other names
2-Propenamide; Acrylamide; Acrylic amide; Akrylamid; Amid kyseliny akrylove; Ethylenecarboxamide; Propenamide; Rcra waste number U007; Vinyl amide; UN 2074;

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      
Energy 0K   211  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity  158 
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   192  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  171  
Internal Coordinates bond lengths bond angles  171 
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x193x
Point Group  195 
Vibrations Vibrational Frequencies vibrations x4608x
Vibrational Intensities  201 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole  167 
Quadrupole quadrupole  161 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36