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

All data (experiment and calculated) in the CCCBDB for C5H7N (Cyclobutanecarbonitrile)

Other names
Cyanocyclobutane; Cyclobutanecarbonitrile; Cyclobutyl cyanide;
INChI
InChI=1/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2

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   215  
Energy 298.15K   188  
Atomization Enthalpy 298.15K x171x
Atomization Enthalpy 0K  173 
Entropy (298.15K) entropy  172 
Entropy at any temperature   172  
Integrated Heat Capacity integrated heat capacity  172 
Heat Capacity (Cp) Heat capacity  172 
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  208 
Point Group  210 
Vibrations Vibrational Frequencies vibrations  204 
Vibrational Intensities  204 
Zero-point energies  204 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  140 
Quadrupole quadrupole  138 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   2  
Conformations   1