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 C5H11 (2-Methylbut-2-yl radical)

Other names
2-Methylbut-2-yl radical; 2-Butyl radical, 2-methyl-; 2-Methylbutan-2-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   174  
Energy 298.15K   130  
Atomization Enthalpy 298.15K x128x
Atomization Enthalpy 0K  136 
Entropy (298.15K) entropy  123 
Entropy at any temperature   123  
Integrated Heat Capacity integrated heat capacity  123 
Heat Capacity (Cp) Heat capacity x123x
Nuclear Repulsion Energy   170  
HOMO-LUMO Energies HOMO energies   154  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  150  
Internal Coordinates bond lengths bond angles  150 
Products of moments of inertia moments of inertia  158 
Rotational Constants rotational constants  161 
Point Group  161 
Vibrations Vibrational Frequencies vibrations  6678 
Vibrational Intensities  201 
Zero-point energies  159 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  131 
Quadrupole quadrupole  137 
Polarizability polarizability  110 
Other results Spin   124  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36