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 C6H2 (hexatriyne)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   399  
Energy 298.15K   10  
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  0 
Nuclear Repulsion Energy   399  
HOMO-LUMO Energies HOMO energies   349  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  389  
Internal Coordinates bond lengths bond angles  389 
Products of moments of inertia moments of inertia  380 
Rotational Constants rotational constants  388 
Point Group  401 
Vibrations Vibrational Frequencies vibrations  7220 
Vibrational Intensities  359 
Zero-point energies  380 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   236  
Dipole dipole  279 
Quadrupole quadrupole  260 
Polarizability polarizability  271 
Other results Spin   0  
Number of basis functions   28  
Conformations   1  
2015 06 10 17:36