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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   21  
Energy 298.15K   3  
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   21  
HOMO-LUMO Energies HOMO energies   19  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  21  
Internal Coordinates bond lengths bond angles  20 
Products of moments of inertia moments of inertia  17 
Rotational Constants rotational constants  20 
Point Group  22 
Vibrations Vibrational Frequencies vibrations  19 
Vibrational Intensities  19 
Zero-point energies  19 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   13  
Dipole dipole  13 
Quadrupole quadrupole  11 
Polarizability polarizability  15 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1