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 C5H8 (1,3-Pentadiene, (E)-)

Other names
1,3-Pentadiene, (E)-; 1,trans-3-Pentadiene; (E)-1,3-Pentadiene; (E)-CH2=CHCH=CHCH3; trans-1,3-Pentadiene; trans-1-Methylbutadiene; trans-Piperylene; pentadiene; 1,3-pentadiene; (E)-penta-1,3-diene;

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   211  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K x163x
Entropy (298.15K) entropy x157x
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity x157x
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  178 
Products of moments of inertia moments of inertia x193x
Rotational Constants rotational constants x197x
Point Group  199 
Vibrations Vibrational Frequencies vibrations x6534x
Vibrational Intensities  211 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole x172x
Quadrupole quadrupole  166 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36