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

All data (experiment and calculated) in the CCCBDB for C6H14 (Pentane, 3-methyl-)

Other names
3-Methylpentane; Pentane, 3-methyl-; UN 1208; UN 2462;
INChI
InChI=1/C6H14/c1-4-6(3)5-2/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   190  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K x162x
Entropy (298.15K) entropy x155x
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity x155x
Heat Capacity (Cp) Heat capacity x155x
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  175 
Point Group  178 
Vibrations Vibrational Frequencies vibrations  172 
Vibrational Intensities  171 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  155 
Quadrupole quadrupole  145 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1