National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   174  
Energy 298.15K   137  
Atomization Enthalpy 298.15K x128x
Atomization Enthalpy 0K  133 
Entropy (298.15K) entropy  122 
Entropy at any temperature   122  
Integrated Heat Capacity integrated heat capacity  122 
Heat Capacity (Cp) Heat capacity x122x
Nuclear Repulsion Energy   173  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  275 
Geometries Cartesians  165  
Internal Coordinates bond lengths bond angles x165x
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  174 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  10020 
Vibrational Intensities  171 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole  131 
Quadrupole quadrupole  128 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Conformations   1  
2015 06 10 17:36