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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   201  
Energy 298.15K   187  
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   195  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants  194 
Point Group  196 
Vibrations Vibrational Frequencies vibrations  191 
Vibrational Intensities  191 
Zero-point energies  191 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   132  
Dipole dipole  132 
Quadrupole quadrupole  132 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   2  
Conformations   1