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 C3H3N (acrylonitrile)

Other names
2-Propenenitrile; Acritet; Acrylnitril; Acrylon; Acrylonitrile; Acrylonitrile monomer; Acrylonitrile, inhibited; Akrylonitril; Akrylonitryl; Carbacryl; Cianuro di vinile; Cyanoethene; Cyanoethylene; Cyanure de vinyle; ENT 54; Fumigrain; Miller's fumigrain; Nitrile acrilico; Nitrile acrylique; Propenenitrile; Rcra waste number U009; TL 314; VCN; Ventox; Vinylkyanid; UN 1093; Vinyl cyanide;

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   277  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x204x
Atomization Enthalpy 0K x204x
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity x177x
Nuclear Repulsion Energy   237  
HOMO-LUMO Energies HOMO energies   115  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles x209x
Products of moments of inertia moments of inertia x225x
Rotational Constants rotational constants x229x
Point Group  230 
Vibrations Vibrational Frequencies vibrations x3375x
Vibrational Intensities  241 
Zero-point energies x225x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole x200x
Quadrupole quadrupole  183 
Polarizability polarizability  162 
Other results Spin   4  
Number of basis functions   37  
Conformations   1  
2015 06 10 17:36