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Experimental data for C12H10 (biphenyl)

22 02 02 11 45
Other names
Bibenzene; Diphenyl; Phenylbenzene; 1,1'-Biphenyl; Lemonene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H ZUOUZKKEUPVFJK-UHFFFAOYSA-N C1(C2=CC=CC=C2)=CC=CC=C1 1,1'-Biphenyl
State Conformation
1A D2
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 182.00 0.70 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.70 kJ mol-1 webbook
Heat Capacity (298.15K) heat capacity 166.70 1.00 J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C12H10 (biphenyl).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for C12H10 (biphenyl).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of biphenyl

Point Group D2


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.489 0.020 1 2 1976Hellwege(II/7)
dCCCC 41.6 10 3 1 2 6 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C12H10 (biphenyl).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:C 12
C-C 1
H-C 10

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 C4
C2 C5
C2 C6
C3 C7
C3 H13
C4 C8
C4 H14
C5 C9
C5 H15
C6 C10
C6 H16
C7 C11
C7 H17
C8 C11
C8 H18
C9 C12
C9 H19
C10 C12
C10 H20
C11 H21
C12 H22
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.160 0.130     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A D2 True           D2 0 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C12H10 (biphenyl).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A D2 True       D2 0 2

Calculated electric quadrupole moments for C12H10 (biphenyl).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
19.640   1998Gus/Rui:163

Calculated electric dipole polarizability for C12H10 (biphenyl).
References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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