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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   199  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  173 
Entropy (298.15K) entropy x160x
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity x160x
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   178  
Barriers to Internal Rotation internal rotation x13x
Geometries Cartesians  173  
Internal Coordinates bond lengths bond angles  172 
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x195x
Point Group  196 
Vibrations Vibrational Frequencies vibrations x183x
Vibrational Intensities  182 
Zero-point energies  183 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  148 
Quadrupole quadrupole  142 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   3  
Conformations   1