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

All data (experiment and calculated) in the CCCBDB for C6H14 (Butane, 2,3-dimethyl-)

Other names
2,3-Dimethylbutane; Biisopropyl; Butane, 2,3-dimethyl-; Diisopropyl; UN 2457;
INChI
InChI=1/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3

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   230  
Energy 298.15K   198  
Atomization Enthalpy 298.15K x180x
Atomization Enthalpy 0K x186x
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x183x
Heat Capacity (Cp) Heat capacity x183x
Nuclear Repulsion Energy   224  
HOMO-LUMO Energies HOMO energies   218  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  197  
Internal Coordinates bond lengths bond angles  197 
Products of moments of inertia moments of inertia  209 
Rotational Constants rotational constants  215 
Point Group  221 
Vibrations Vibrational Frequencies vibrations x210x
Vibrational Intensities  209 
Zero-point energies  210 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  163 
Quadrupole quadrupole  158 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   1