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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   211  
Energy 298.15K   196  
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   205  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  180  
Internal Coordinates bond lengths bond angles  180 
Products of moments of inertia moments of inertia  193 
Rotational Constants rotational constants  197 
Point Group  202 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  193 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  151 
Quadrupole quadrupole  148 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   4  
Conformations   1