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 C5H10 (1-Butene, 2-methyl-)

Other names
γ-Isoamylene; 1-Butene, 2-methyl-; 1-Isoamylene; 2-Methyl-1-butene; 2-Methylbutene-1; Isopentene; UN 2459; UN 2371; gamma-Isoamylene; 2-methylbut-1-ene;

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   209  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K x167x
Entropy (298.15K) entropy x157x
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity x157x
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   199  
HOMO-LUMO Energies HOMO energies   83  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia  185 
Rotational Constants rotational constants  189 
Point Group  194 
Vibrations Vibrational Frequencies vibrations x7488x
Vibrational Intensities  200 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  168 
Quadrupole quadrupole  163 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36