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

All data (experiment and calculated) in the CCCBDB for C5H7N ((E)-3-Pentenenitrile)

Other names
(E)-3-Pentenenitrile; (E)-pent-3-enenitrile;
INChI
InChI=1/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+

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   195  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  180 
Point Group  182 
Vibrations Vibrational Frequencies vibrations  177 
Vibrational Intensities  176 
Zero-point energies  177 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1