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

All data (experiment and calculated) in the CCCBDB for CH2CH(CH3)2 (Isobutyl radical)

Other names
1-Propyl radical, 2-methyl-; Isobutyl radical; iso-C4H9; 2-Methylpropan-1-yl;
INChI
InChI=1/C4H9/c1-4(2)3/h4H,1H2,2-3H3

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      
Energy 0K   229  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K  218 
Entropy (298.15K) entropy x184x
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity x184x
Heat Capacity (Cp) Heat capacity x184x
Nuclear Repulsion Energy   199  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  170  
Internal Coordinates bond lengths bond angles  170 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  186 
Point Group  190 
Vibrations Vibrational Frequencies vibrations  184 
Vibrational Intensities  183 
Zero-point energies  184 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole  152 
Quadrupole quadrupole  156 
Polarizability polarizability  130 
Other results Spin   146  
Number of basis functions   26  
Diagnostics   5  
Conformations   1