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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   291  
Energy 298.15K   264  
Atomization Enthalpy 298.15K x261x
Atomization Enthalpy 0K x267x
Entropy (298.15K) entropy x224x
Entropy at any temperature   224  
Integrated Heat Capacity integrated heat capacity x224x
Heat Capacity (Cp) Heat capacity x222x
Nuclear Repulsion Energy   239  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x199  
Internal Coordinates bond lengths bond angles x199x
Products of moments of inertia moments of inertia x213x
Rotational Constants rotational constants x218x
Point Group  226 
Vibrations Vibrational Frequencies vibrations x219x
Vibrational Intensities  205 
Zero-point energies x219x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   184  
Dipole dipole  162 
Quadrupole quadrupole  168 
Polarizability polarizability  144 
Other results Spin   177  
Number of basis functions   5  
Diagnostics   6  
Conformations   1