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

All data (experiment and calculated) in the CCCBDB for C6H5OCH3 (Anisole)

Other names
Methyl phenyl ether; Ether, methyl phenyl-; Phenyl methyl ether; Anizol; UN 2222; Anisol; Phenoxymethane; methoxybenzene; Benzene, methoxy-; anisole;
INChI
InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/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   204  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  165 
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  189  
Internal Coordinates bond lengths bond angles x189x
Products of moments of inertia moments of inertia x201x
Rotational Constants rotational constants x207x
Point Group  207 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  198 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   191  
Dipole dipole x143x
Quadrupole quadrupole  140 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1