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-pentyne)

Other names
Acetylene, propyl-; Propylacetylene; pent-1-yne;

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   267  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   266  
HOMO-LUMO Energies HOMO energies   266  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  266  
Internal Coordinates bond lengths bond angles  266 
Products of moments of inertia moments of inertia x255x
Rotational Constants rotational constants x262x
Point Group  268 
Vibrations Vibrational Frequencies vibrations  8580 
Vibrational Intensities  258 
Zero-point energies  260 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   171  
Dipole dipole x176x
Quadrupole quadrupole  173 
Polarizability polarizability  174 
Other results Spin   0  
Number of basis functions   27  
Conformations   1  
2015 06 10 17:36