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 CH2CHCH2CH2CH3 (1-pentene)

Other names
pentene; α-n-Amylene; Propylethylene; Pent-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      
Energy 0K   424  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x149x
Atomization Enthalpy 0K  151 
Entropy (298.15K) entropy  149 
Entropy at any temperature   149  
Integrated Heat Capacity integrated heat capacity  149 
Heat Capacity (Cp) Heat capacity  149 
Nuclear Repulsion Energy   419  
HOMO-LUMO Energies HOMO energies   418  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  408  
Internal Coordinates bond lengths bond angles x408x
Products of moments of inertia moments of inertia x410x
Rotational Constants rotational constants x421x
Point Group  420 
Vibrations Vibrational Frequencies vibrations  16146 
Vibrational Intensities  417 
Zero-point energies  414 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   273  
Dipole dipole x284x
Quadrupole quadrupole  276 
Polarizability polarizability  278 
Other results Spin   0  
Number of basis functions   28  
Conformations   2 x
2015 06 10 17:36