return to home page

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   221  
Energy 298.15K   191  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  190 
Entropy (298.15K) entropy  175 
Entropy at any temperature   175  
Integrated Heat Capacity integrated heat capacity  175 
Heat Capacity (Cp) Heat capacity  175 
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  171  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  189 
Rotational Constants rotational constants  194 
Point Group  194 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  193 
Zero-point energies x194x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole  163 
Quadrupole quadrupole  158 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1