return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for CCH2 (vinylidene)

1907021335
INChI
InChI=1S/C2H2/c1-2/h1H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   693  
Energy 298.15K   672  
Atomization Enthalpy 298.15K  205 
Atomization Enthalpy 0K  204 
Entropy (298.15K) entropy  208 
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity  208 
Heat Capacity (Cp) Heat capacity  208 
Nuclear Repulsion Energy   670  
HOMO-LUMO Energies HOMO energies   660  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  667  
Internal Coordinates bond lengths bond angles  667 
Products of moments of inertia moments of inertia  671 
Rotational Constants rotational constants  682 
Point Group  684 
Vibrations Vibrational Frequencies vibrations fun. 687x
Vibrational Intensities  828 
Zero-point energies  687 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   10  
Electronic States Electronic states x 414  
Electrostatics Atom charges   404  
Dipole dipole  480 
Quadrupole quadrupole  442 
Polarizability polarizability  451 
Other results Spin   401  
Number of basis functions   72  
Conformations   1