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

All data (experiment and calculated) in the CCCBDB for C14H10 (Anthracene)

Other names
Anthracin; Paranaphthalene; Anthracen; Anthracene;

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   154  
Energy 298.15K   10  
Atomization Enthalpy 298.15K x6x
Atomization Enthalpy 0K  125 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   154  
HOMO-LUMO Energies HOMO energies   27  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles  151 
Products of moments of inertia moments of inertia  140 
Rotational Constants rotational constants  147 
Point Group  155 
Vibrations Vibrational Frequencies vibrations  152 
Vibrational Intensities  152 
Zero-point energies  152 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   106  
Dipole dipole  106 
Quadrupole quadrupole  104 
Polarizability polarizability  107 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   0  
Conformations   2 x