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

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

Other names
(Z)-2-Butenenitrile; (Z)-CH3CH=CHCN; (Z)-but-2-enenitrile;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   218  
Energy 298.15K   190  
Atomization Enthalpy 298.15K x184x
Atomization Enthalpy 0K x189x
Entropy (298.15K) entropy x173x
Entropy at any temperature   173  
Integrated Heat Capacity integrated heat capacity x173x
Heat Capacity (Cp) Heat capacity x173x
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles  168 
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  189 
Point Group  189 
Vibrations Vibrational Frequencies vibrations  189 
Vibrational Intensities  188 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x162x
Quadrupole quadrupole  157 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1