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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   381  
Energy 298.15K   186  
Atomization Enthalpy 298.15K x180x
Atomization Enthalpy 0K x343x
Entropy (298.15K) entropy x166x
Entropy at any temperature   166  
Integrated Heat Capacity integrated heat capacity x165x
Heat Capacity (Cp) Heat capacity x165x
Nuclear Repulsion Energy   374  
HOMO-LUMO Energies HOMO energies   369  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x351  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  358 
Rotational Constants rotational constants  369 
Point Group  375 
Vibrations Vibrational Frequencies vibrations x377x
Vibrational Intensities  375 
Zero-point energies x377x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   272  
Dipole dipole  275 
Quadrupole quadrupole  271 
Polarizability polarizability  255 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   4  
Conformations   2 x