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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   184  
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   180  
HOMO-LUMO Energies HOMO energies   59  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles x169x
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  180 
Point Group  182 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  174 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   129  
Dipole dipole  128 
Quadrupole quadrupole  127 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   3  
Conformations   1