National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   33  
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   33  
HOMO-LUMO Energies HOMO energies   32  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  34  
Internal Coordinates bond lengths bond angles  34 
Products of moments of inertia moments of inertia  30 
Rotational Constants rotational constants  33 
Point Group  35 
Vibrations Vibrational Frequencies vibrations  1536 
Vibrational Intensities  32 
Zero-point energies  32 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   22  
Dipole dipole  26 
Quadrupole quadrupole  23 
Polarizability polarizability  27 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36