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

All data (experiment and calculated) in the CCCBDB for C6H5CH3 (toluene)

Other names
Benzene,methyl; Methane,phenyl-; Toluolo; Methylbenzene; Methacide; Tolueen; Methylbenzol; Toluene; Toluen; Toluol; Phenylmethane; Antisal1a;
INChI
InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,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   175  
Energy 298.15K   153  
Atomization Enthalpy 298.15K x144x
Atomization Enthalpy 0K  143 
Entropy (298.15K) entropy  139 
Entropy at any temperature   139  
Integrated Heat Capacity integrated heat capacity  139 
Heat Capacity (Cp) Heat capacity x139x
Nuclear Repulsion Energy   170  
HOMO-LUMO Energies HOMO energies   156  
Barriers to Internal Rotation internal rotation  10 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles x154x
Products of moments of inertia moments of inertia x174x
Rotational Constants rotational constants x178x
Point Group  186 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  162 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   142  
Dipole dipole x130x
Quadrupole quadrupole  124 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1