return to home page

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

All data (experiment and calculated) in the CCCBDB for (CH3)3CC(CH3)3 (tetramethylbutane)

Other names
Ethane, hexamethyl-; Hexamethylethane; 2,2,3,3-Tetramethylbutane; Butane, 2,2,3,3-tetramethyl-;
INChI
InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3

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   24  
Energy 298.15K   3  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   24  
HOMO-LUMO Energies HOMO energies   24  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  24  
Internal Coordinates bond lengths bond angles  23 
Products of moments of inertia moments of inertia  21 
Rotational Constants rotational constants  24 
Point Group  26 
Vibrations Vibrational Frequencies vibrations  23 
Vibrational Intensities  23 
Zero-point energies  23 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   15  
Dipole dipole  15 
Quadrupole quadrupole  13 
Polarizability polarizability  17 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   2 x