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

All data (experiment and calculated) in the CCCBDB for C6H5CCH (phenylacetylene)

Other names
Phenylethyne; Ethynylbenzene;
INChI
InChI=1/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H

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      
Energy 0K   184  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  164 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   186  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x170  
Internal Coordinates bond lengths bond angles x170x
Products of moments of inertia moments of inertia x183x
Rotational Constants rotational constants x188x
Point Group  188 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  175 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   129  
Dipole dipole x128x
Quadrupole quadrupole  125 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   3  
Conformations   1