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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   193  
Energy 298.15K   180  
Atomization Enthalpy 298.15K x176x
Atomization Enthalpy 0K x181x
Entropy (298.15K) entropy x169x
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity x168x
Heat Capacity (Cp) Heat capacity x168x
Nuclear Repulsion Energy   179  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x152  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  169 
Rotational Constants rotational constants  173 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole x150x
Quadrupole quadrupole  147 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1