return to home page

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

All data (experiment and calculated) in the CCCBDB for C8H14 (Bicyclo[2.2.2]octane)

Other names
1,4-Endoethylenecyclohexane; Cyclohexane, 1,4-endo-(1,2-ethanediyl)-; Bicyclo[2.2.2]octane;
INChI
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   211  
Energy 298.15K   12  
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  0 
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  207  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  20 
Rotational Constants rotational constants  24 
Point Group  210 
Vibrations Vibrational Frequencies vibrations  202 
Vibrational Intensities  201 
Zero-point energies  202 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   132  
Dipole dipole  132 
Quadrupole quadrupole  189 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   2 x