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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   185  
Energy 298.15K   163  
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   169  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x152  
Internal Coordinates bond lengths bond angles x152x
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants x178x
Point Group  179 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  176 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  138 
Quadrupole quadrupole  127 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1