return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H5CHCH2 (Styrene)

Other names
Styreen; Styrolene; Benzene, vinyl-; Styron; Vinylbenzene; Styrol; Stirolo; Cinnaminol; Cinnamenol; Phenylethylene; Styrole; Vinylbenzen; Styrol; Vinylbenzol; Styren; Phenylethene; Phenethylene; NCI-C02200; Benzene, ethenyl-; Cinnamol; Cinnamene; Ethenylbenzene; Ethylene, phenyl-; styrene;
INChI
InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

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   189  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x166x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy x161x
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity  161 
Heat Capacity (Cp) Heat capacity x161x
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation x13x
Geometries Cartesians  163  
Internal Coordinates bond lengths bond angles  163 
Products of moments of inertia moments of inertia x180x
Rotational Constants rotational constants x185x
Point Group  186 
Vibrations Vibrational Frequencies vibrations x174x
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  143 
Quadrupole quadrupole  139 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   3  
Conformations   1