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

All data (experiment and calculated) in the CCCBDB for C8H18 (Octane)

Other names
n-Octane; n-C8H18; UN 1262; Oktan; Oktanen; Ottani; Octane;
INChI
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

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      
Energy 0K   146  
Energy 298.15K   11  
Atomization Enthalpy 298.15K x7x
Atomization Enthalpy 0K  123 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   144  
HOMO-LUMO Energies HOMO energies   144  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  144 
Products of moments of inertia moments of inertia  136 
Rotational Constants rotational constants  144 
Point Group  145 
Vibrations Vibrational Frequencies vibrations  151 
Vibrational Intensities  151 
Zero-point energies  151 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   128  
Dipole dipole  127 
Quadrupole quadrupole  125 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1