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

All data (experiment and calculated) in the CCCBDB for C6H12 (Cyclohexane)

Other names
Benzene, hexahydro-; Cicloesano; Cyclohexane; Cykloheksan; Hexahydrobenzene; Hexamethylene; Hexanaphthene; Rcra waste number U056; UN 1145;
INChI
InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2

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 x    
Energy 0K   406  
Energy 298.15K   188  
Atomization Enthalpy 298.15K x180x
Atomization Enthalpy 0K x343x
Entropy (298.15K) entropy x165x
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity x165x
Heat Capacity (Cp) Heat capacity x165x
Nuclear Repulsion Energy   399  
HOMO-LUMO Energies HOMO energies   395  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x375  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  381 
Rotational Constants rotational constants  394 
Point Group  400 
Vibrations Vibrational Frequencies vibrations x399x
Vibrational Intensities  397 
Zero-point energies x399x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   286  
Dipole dipole  289 
Quadrupole quadrupole  281 
Polarizability polarizability  269 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   2 x