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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   194  
Energy 298.15K   10  
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   192  
HOMO-LUMO Energies HOMO energies   192  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  190  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  3 
Rotational Constants rotational constants  5 
Point Group  193 
Vibrations Vibrational Frequencies vibrations  187 
Vibrational Intensities  186 
Zero-point energies  187 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   123  
Dipole dipole  123 
Quadrupole quadrupole  186 
Polarizability polarizability  121 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   2 x