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 C2H3CCH (1-Buten-3-yne)

Other names
Ethene, ethynyl-; Vinylacetylene; Buten-3-yne; But-1-en-3-yne; Ethynylethene; Monovinylacetylene; 1-Butyn-3-ene; 1-Butene-3-yne; Butenyne; 1-Butenyne; 3-Buten-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   282  
Energy 298.15K   218  
Atomization Enthalpy 298.15K x207x
Atomization Enthalpy 0K  207 
Entropy (298.15K) entropy  181 
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity  181 
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   238  
HOMO-LUMO Energies HOMO energies   236  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  223  
Internal Coordinates bond lengths bond angles x223x
Products of moments of inertia moments of inertia x239x
Rotational Constants rotational constants x242x
Point Group  243 
Vibrations Vibrational Frequencies vibrations  4284 
Vibrational Intensities  253 
Zero-point energies  238 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   206  
Dipole dipole x188x
Quadrupole quadrupole  174 
Polarizability polarizability  119 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36