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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C5H9N (Pentanenitrile)

Other names
1-Butyl cyanide; 1-Cyanobutane; Butane, 1-cyano-; Butyl cyanide; n-Valeronitrile; Pentanenitrile; Pentanonitrile; Valeronitrile;
INChI
InChI=1/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

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   194  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity x153x
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles x162x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  185 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x159x
Quadrupole quadrupole  154 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1