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 C6H10 (3-Hexyne)

Other names
3-Hexyne; Diethylacetylene; Hex-3-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   159  
Energy 298.15K   139  
Atomization Enthalpy 298.15K x136x
Atomization Enthalpy 0K  142 
Entropy (298.15K) entropy  133 
Entropy at any temperature   133  
Integrated Heat Capacity integrated heat capacity  133 
Heat Capacity (Cp) Heat capacity x133x
Nuclear Repulsion Energy   152  
HOMO-LUMO Energies HOMO energies   147  
Barriers to Internal Rotation internal rotation  25 
Geometries Cartesians  132  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x146x
Rotational Constants rotational constants x149x
Point Group  151 
Vibrations Vibrational Frequencies vibrations  6170 
Vibrational Intensities  150 
Zero-point energies  148 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  135 
Quadrupole quadrupole  131 
Polarizability polarizability  117 
Other results Spin   0  
Number of basis functions   1  
Conformations   2 x
2015 06 10 17:36