return to home page

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

All data (experiment and calculated) in the CCCBDB for C8H16 (cyclooctane)

INChI
InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2

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   216  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  217  
Internal Coordinates bond lengths bond angles  217 
Products of moments of inertia moments of inertia  209 
Rotational Constants rotational constants  217 
Point Group  218 
Vibrations Vibrational Frequencies vibrations  216 
Vibrational Intensities  216 
Zero-point energies  216 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   173  
Dipole dipole  205 
Quadrupole quadrupole  202 
Polarizability polarizability  173 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1