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

All data (experiment and calculated) in the CCCBDB for C16H10 (Pyrene)

INChI
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

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   246  
Energy 298.15K   6  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   244  
HOMO-LUMO Energies HOMO energies   234  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  234  
Internal Coordinates bond lengths bond angles  234 
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  223 
Point Group  245 
Vibrations Vibrational Frequencies vibrations  222 
Vibrational Intensities  222 
Zero-point energies  222 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   169  
Dipole dipole  4 
Quadrupole quadrupole  198 
Polarizability polarizability  169 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1