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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C2H (Ethynyl radical)

Other names
Ethynyl; Ethynyl radical;

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 x    
Energy 0K   573  
Energy 298.15K   63  
Atomization Enthalpy 298.15K x51x
Atomization Enthalpy 0K x54x
Entropy (298.15K) entropy x21x
Entropy at any temperature   21  
Integrated Heat Capacity integrated heat capacity x21x
Heat Capacity (Cp) Heat capacity x21x
Nuclear Repulsion Energy   532  
HOMO-LUMO Energies HOMO energies   444  
Barriers to Internal Rotation internal rotation  666 
Geometries Cartesians x488  
Internal Coordinates bond lengths bond angles x488x
Products of moments of inertia moments of inertia x501x
Rotational Constants rotational constants x511x
Point Group  534 
Vibrations Vibrational Frequencies vibrations x1964x
Vibrational Intensities  608 
Zero-point energies x502x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   284  
Dipole dipole  363 
Quadrupole quadrupole  302 
Polarizability polarizability  297 
Other results Spin   540  
Number of basis functions   45  
Conformations   1  
2015 06 10 17:36