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

All data (experiment and calculated) in the CCCBDB for C4H5N ((E)-2-Butenenitrile)

Other names
2-Butenenitrile, (E)-; (E)-2-Butenenitrile; (E)-CH3CH=CHCN; (E)-but-2-enenitrile;
INChI
InChI=1/C4H5N/c1-2-3-4-5/h2-3H,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 x    
Energy 0K   210  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x176x
Atomization Enthalpy 0K x181x
Entropy (298.15K) entropy x168x
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity x168x
Heat Capacity (Cp) Heat capacity x168x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x168  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  185 
Rotational Constants rotational constants  190 
Point Group  190 
Vibrations Vibrational Frequencies vibrations  190 
Vibrational Intensities  189 
Zero-point energies  190 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x161x
Quadrupole quadrupole  156 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1