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

All data (experiment and calculated) in the CCCBDB for C6H14 (Pentane, 2-methyl-)

Other names
2-Methylpentane; Isohexane; Methyl pentane; Pentane, 2-methyl-; UN 1208; UN 2462;
INChI
InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3

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   192  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K x162x
Entropy (298.15K) entropy x150x
Entropy at any temperature   150  
Integrated Heat Capacity integrated heat capacity x150x
Heat Capacity (Cp) Heat capacity x150x
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   101  
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  171 
Rotational Constants rotational constants  176 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  169 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  155 
Quadrupole quadrupole  148 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1