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

All data (experiment and calculated) in the CCCBDB for CH3CH(CH3)CH3 (Isobutane)

Other names
1,1-Dimethylethane; 2-Methylpropane; A 31; i-Butane; Isobutane; Isobutane mixtures; iso-C4H10; Liquefied petroleum gas; Propane, 2-methyl-; R 600a; tert-Butane; UN 1969; UN 1075; Trimethylmethane;
INChI
InChI=1/C4H10/c1-4(2)3/h4H,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   243  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x201x
Atomization Enthalpy 0K x205x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   214  
HOMO-LUMO Energies HOMO energies   207  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x186  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x203x
Point Group  205 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  200 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole x169x
Quadrupole quadrupole  161 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1