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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   179  
Energy 298.15K   166  
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   169  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  160 
Rotational Constants rotational constants  164 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  163 
Vibrational Intensities  162 
Zero-point energies  163 
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  129 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   3  
Conformations   1