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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   198  
Energy 298.15K   171  
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   200  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x184  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia x196x
Rotational Constants rotational constants x202x
Point Group  202 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  188 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   136  
Dipole dipole x136x
Quadrupole quadrupole  131 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1