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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   177  
Energy 298.15K   166  
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   171  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  146  
Internal Coordinates bond lengths bond angles x146x
Products of moments of inertia moments of inertia  163 
Rotational Constants rotational constants  167 
Point Group  168 
Vibrations Vibrational Frequencies vibrations  167 
Vibrational Intensities  166 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   4  
Conformations   1