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

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

Other names
2,2-Dimethylbutane; Butane, 2,2-dimethyl-; Neohexane; UN 1208;
INChI
InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

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 x    
Energy 0K   197  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x166x
Atomization Enthalpy 0K x167x
Entropy (298.15K) entropy x157x
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity x157x
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  160 
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  184 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  180 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  153 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1