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

All data (experiment and calculated) in the CCCBDB for C6H12 (Cyclopentane, methyl-)

Other names
Cyclopentane, methyl-; Methylcyclopentane; UN 2298;
INChI
InChI=1/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3

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   188  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity x153x
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  157  
Internal Coordinates bond lengths bond angles  157 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  177 
Point Group  178 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  154 
Quadrupole quadrupole  149 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1