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

All data (experiment and calculated) in the CCCBDB for C6H14 (Hexane)

Other names
Esani; Gettysolve-B; Heksan; Hexane; Hexanen; Hexyl hydride; n-C6H14; NCI-C60571; n-Hexane; Skellysolve B; UN 1208;
INChI
InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

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   194  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K x162x
Entropy (298.15K) entropy x156x
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity x156x
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  185 
Vibrations Vibrational Frequencies vibrations x182x
Vibrational Intensities  181 
Zero-point energies x182x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  158 
Quadrupole quadrupole  152 
Polarizability polarizability x144x
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1