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 C4H2 (Diacetylene)

Other names
Biethynyl; Biacetylene; 1,3-Butadiyne; Butadiyne; buta-1,3-diyne;

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   485  
Energy 298.15K   47  
Atomization Enthalpy 298.15K x36x
Atomization Enthalpy 0K  36 
Entropy (298.15K) entropy  8 
Entropy at any temperature   8  
Integrated Heat Capacity integrated heat capacity  8 
Heat Capacity (Cp) Heat capacity x8x
Nuclear Repulsion Energy   458  
HOMO-LUMO Energies HOMO energies   404  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x438  
Internal Coordinates bond lengths bond angles x438x
Products of moments of inertia moments of inertia x438x
Rotational Constants rotational constants x447x
Point Group  460 
Vibrations Vibrational Frequencies vibrations x5692x
Vibrational Intensities  591 
Zero-point energies x440x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   254  
Dipole dipole x344x
Quadrupole quadrupole  292 
Polarizability polarizability  305 
Other results Spin   8  
Number of basis functions   66  
Conformations   2 x
2015 06 10 17:36