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

All data (experiment and calculated) in the CCCBDB for C6H5CN (phenyl cyanide)

Other names
Benzonitrile; Cyanobenzene; Benzene, cyano-; Benzenenitrile; Fenylkyanid; UN 2224;
INChI
InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

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   206  
Energy 298.15K   183  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  168 
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity  168 
Heat Capacity (Cp) Heat capacity  168 
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia x195x
Rotational Constants rotational constants x202x
Point Group  204 
Vibrations Vibrational Frequencies vibrations x202x
Vibrational Intensities  200 
Zero-point energies x202x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole x133x
Quadrupole quadrupole  131 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   1  
Conformations   1