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

All data (experiment and calculated) in the CCCBDB for C2H2 (Acetylene)

Other names
Acetylen; Acetylene; Ethine; Ethyne; Narcylen; Vinylene; UN 1001;
INChI
InChI=1/C2H2/c1-2/h1-2H

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   829  
Energy 298.15K   282  
Atomization Enthalpy 298.15K x276x
Atomization Enthalpy 0K x281x
Entropy (298.15K) entropy x241x
Entropy at any temperature   241  
Integrated Heat Capacity integrated heat capacity x241x
Heat Capacity (Cp) Heat capacity x241x
Nuclear Repulsion Energy   781  
HOMO-LUMO Energies HOMO energies   752  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x736  
Internal Coordinates bond lengths bond angles x736x
Products of moments of inertia moments of inertia x754x
Rotational Constants rotational constants x758x
Point Group  763 
Vibrations Vibrational Frequencies vibrations x757x
Vibrational Intensities  600 
Zero-point energies x757x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   390  
Dipole dipole x435x
Quadrupole quadrupole x393x
Polarizability polarizability x365x
Other results Spin   3  
Number of basis functions   9  
Diagnostics   6  
Conformations   1