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 C2H5CN (ethyl cyanide)

Other names
Propanenitrile; Propionitrile; Cyanoethane; Ether cyanatus; Ethyl cyanide; Hydrocyanic ether; Propionic nitrile; Propiononitrile; Propylnitrile; UN 2404;

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   39  
Energy 298.15K   2  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   39  
HOMO-LUMO Energies HOMO energies   40  
Barriers to Internal Rotation internal rotation  275 
Geometries Cartesians  40  
Internal Coordinates bond lengths bond angles  40 
Products of moments of inertia moments of inertia  38 
Rotational Constants rotational constants  40 
Point Group  41 
Vibrations Vibrational Frequencies vibrations x819x
Vibrational Intensities  40 
Zero-point energies x39x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   24  
Dipole dipole x29x
Quadrupole quadrupole  28 
Polarizability polarizability  29 
Other results Spin   0  
Number of basis functions   3  
Conformations   1  
2015 06 10 17:36