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

All data (experiment and calculated) in the CCCBDB for CH3C6H4CH3 (meta-xylene)

Other names
Benzene, 1,3-dimethyl-; m-Xylene; m-Dimethylbenzene; m-Xylol; 1,3-Dimethylbenzene; 1,3-Xylene; 2,4-Xylene; m-Methyltoluene; meta-Xylene; UN 1307;
INChI
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   11  
Energy 298.15K   1  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   11  
HOMO-LUMO Energies HOMO energies   10  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  11  
Internal Coordinates bond lengths bond angles  11 
Products of moments of inertia moments of inertia  9 
Rotational Constants rotational constants  10 
Point Group  12 
Vibrations Vibrational Frequencies vibrations  10 
Vibrational Intensities  10 
Zero-point energies  10 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   9  
Dipole dipole  9 
Quadrupole quadrupole  9 
Polarizability polarizability  10 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   0  
Conformations   1