National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   213  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  176 
Entropy (298.15K) entropy x144x
Entropy at any temperature   144  
Integrated Heat Capacity integrated heat capacity x144x
Heat Capacity (Cp) Heat capacity x144x
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   171  
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  167 
Rotational Constants rotational constants  171 
Point Group  174 
Vibrations Vibrational Frequencies vibrations  5510 
Vibrational Intensities  210 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  133 
Quadrupole quadrupole  137 
Polarizability polarizability  112 
Other results Spin   135  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36