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

All data (experiment and calculated) in the CCCBDB for C6H5CH2CH3 (Ethylbenzene)

Other names
UN 1175; Ethylbenzeen; Etylobenzen; Etilbenzene; a-Methyltoluene; Aethylbenzol; NCI-C56393; Benzene, ethyl-; Phenylethane; Ethylbenzol; ethylbenzene;
INChI
InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

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   203  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  169 
Entropy (298.15K) entropy x157x
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   73  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles x186x
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants  198 
Point Group  199 
Vibrations Vibrational Frequencies vibrations  191 
Vibrational Intensities  191 
Zero-point energies  191 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole x141x
Quadrupole quadrupole  138 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1