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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   221  
Energy 298.15K   207  
Atomization Enthalpy 298.15K x201x
Atomization Enthalpy 0K x205x
Entropy (298.15K) entropy x182x
Entropy at any temperature   182  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x165  
Internal Coordinates bond lengths bond angles x165x
Products of moments of inertia moments of inertia x177x
Rotational Constants rotational constants x181x
Point Group  183 
Vibrations Vibrational Frequencies vibrations x180x
Vibrational Intensities  179 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x153x
Quadrupole quadrupole  147 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   4  
Conformations   1