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 C3H7 (Isopropyl radical)

Other names
iso-C3H7; Isopropyl radical; propyl; propan-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   285  
Energy 298.15K   55  
Atomization Enthalpy 298.15K x43x
Atomization Enthalpy 0K x46x
Entropy (298.15K) entropy x18x
Entropy at any temperature   18  
Integrated Heat Capacity integrated heat capacity x18x
Heat Capacity (Cp) Heat capacity x18x
Nuclear Repulsion Energy   254  
HOMO-LUMO Energies HOMO energies   225  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  133  
Internal Coordinates bond lengths bond angles  133 
Products of moments of inertia moments of inertia  221 
Rotational Constants rotational constants  230 
Point Group  255 
Vibrations Vibrational Frequencies vibrations x5472x
Vibrational Intensities  396 
Zero-point energies  228 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   171  
Dipole dipole  174 
Quadrupole quadrupole  194 
Polarizability polarizability  186 
Other results Spin   252  
Number of basis functions   31  
Conformations   1  
2015 06 10 17:36