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

All data (experiment and calculated) in the CCCBDB for C12H10 (biphenyl)

Other names
Bibenzene; Diphenyl; Phenylbenzene; 1,1'-Biphenyl; Lemonene;
INChI
InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

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   164  
Energy 298.15K   141  
Atomization Enthalpy 298.15K x134x
Atomization Enthalpy 0K  137 
Entropy (298.15K) entropy  128 
Entropy at any temperature   128  
Integrated Heat Capacity integrated heat capacity  128 
Heat Capacity (Cp) Heat capacity x128x
Nuclear Repulsion Energy   164  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles x154x
Products of moments of inertia moments of inertia  157 
Rotational Constants rotational constants  164 
Point Group  165 
Vibrations Vibrational Frequencies vibrations  157 
Vibrational Intensities  157 
Zero-point energies  157 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   120  
Dipole dipole  119 
Quadrupole quadrupole  117 
Polarizability polarizability  121 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1