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

All data (experiment and calculated) in the CCCBDB for C8H8 (cyclooctatetraene)

Other names
1,3,5,7-Cyclooctatetraene; UN 2358; [8]Annulene; cot; (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene;
INChI
InChI=1/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-

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   174  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy x149x
Entropy at any temperature   149  
Integrated Heat Capacity integrated heat capacity  149 
Heat Capacity (Cp) Heat capacity x149x
Nuclear Repulsion Energy   158  
HOMO-LUMO Energies HOMO energies   154  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x142  
Internal Coordinates bond lengths bond angles x142x
Products of moments of inertia moments of inertia  164 
Rotational Constants rotational constants x167x
Point Group  168 
Vibrations Vibrational Frequencies vibrations  166 
Vibrational Intensities  166 
Zero-point energies  166 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   133  
Dipole dipole  132 
Quadrupole quadrupole  123 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   3  
Conformations   1