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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   190  
Energy 298.15K   179  
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   191  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  176  
Internal Coordinates bond lengths bond angles x176x
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x193x
Point Group  193 
Vibrations Vibrational Frequencies vibrations  186 
Vibrational Intensities  186 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   184  
Dipole dipole x135x
Quadrupole quadrupole  134 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   3  
Conformations   1