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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;
INChI
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3

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      
Energy 0K   22  
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   23  
HOMO-LUMO Energies HOMO energies   23  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  23  
Internal Coordinates bond lengths bond angles  22 
Products of moments of inertia moments of inertia  21 
Rotational Constants rotational constants  23 
Point Group  24 
Vibrations Vibrational Frequencies vibrations x22x
Vibrational Intensities  22 
Zero-point energies x22x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   12  
Dipole dipole x16x
Quadrupole quadrupole  14 
Polarizability polarizability  14 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1