return to home page

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

All data (experiment and calculated) in the CCCBDB for C7H12 (Norbornane)

Other names
Bicyclo[2.2.1]heptane; Cyclohexane, 1,4-endo-methylene-; Norbornylane; Norcamphane; Norfenchane; Norsantane; 1,4-Endomethylenecyclohexane;
INChI
InChI=1/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2

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   204  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x148x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity x154x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles x192x
Products of moments of inertia moments of inertia x196x
Rotational Constants rotational constants x202x
Point Group  204 
Vibrations Vibrational Frequencies vibrations  185 
Vibrational Intensities  185 
Zero-point energies  185 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole x145x
Quadrupole quadrupole  143 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1