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

All data (experiment and calculated) in the CCCBDB for C4H5N (Cyclopropanecarbonitrile)

Other names
Cyanocyclopropane; Cyclopropanecarbonitrile; Cyclopropanecarboxylic acid nitrile; Cyclopropanenitrile; Cyclopropyl cyanide; Cyclopropylnitrile;
INChI
InChI=1/C4H5N/c5-3-4-1-2-4/h4H,1-2H2

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   204  
Energy 298.15K   190  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  190 
Entropy (298.15K) entropy  176 
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity  175 
Heat Capacity (Cp) Heat capacity  175 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  177 
Point Group  177 
Vibrations Vibrational Frequencies vibrations x179x
Vibrational Intensities  178 
Zero-point energies x179x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  152 
Quadrupole quadrupole  149 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   5  
Conformations   1