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 CH3CHCH2CH3 (2-Butyl radical)

Other names
2-Butyl radical; sec-Butyl radical; sec-C4H9; butan-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 x    
Energy 0K   202  
Energy 298.15K   160  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K x162x
Entropy (298.15K) entropy  137 
Entropy at any temperature   137  
Integrated Heat Capacity integrated heat capacity  137 
Heat Capacity (Cp) Heat capacity x137x
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   140  
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  163 
Rotational Constants rotational constants  167 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  5412 
Vibrational Intensities  204 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  127 
Quadrupole quadrupole  134 
Polarizability polarizability  111 
Other results Spin   130  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36