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

All data (experiment and calculated) in the CCCBDB for CH3C6H4CH3 (paraXylene)

Other names
Benzene, 1,4-dimethyl-; p-Xylene; p-Dimethylbenzene; p-Xylol; 1,4-Dimethylbenzene; 1,4-Xylene; p-Methyltoluene; para-Xylene; Chromar; Scintillar; UN 1307; 4-Methyltoluene; 1,4-dimethyl-benzene;
INChI
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   74  
Energy 298.15K   5  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   76  
HOMO-LUMO Energies HOMO energies   73  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  76  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  68 
Rotational Constants rotational constants  73 
Point Group  79 
Vibrations Vibrational Frequencies vibrations  73 
Vibrational Intensities  72 
Zero-point energies  73 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   65  
Dipole dipole  65 
Quadrupole quadrupole  65 
Polarizability polarizability  65 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   0  
Conformations   4 x