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Experimental data for C14H14 (Bibenzyl)

22 02 02 11 45
Other names
s-Diphenylethane; Dibenzil; Dibenzyl; Ethane, 1,2-diphenyl-; 1,2-Diphenylethane; Benzene, (phenylethyl)-; 1,2-Diphenylethane(sym); Dihydrostilbene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2 QWUWMCYKGHVNAV-UHFFFAOYSA-N C1(CCC2=CC=CC=C2)=CC=CC=C1
State Conformation
1A C2
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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 C14H14 (Bibenzyl).
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 C14H14 (Bibenzyl).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Bibenzyl

Point Group C2


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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C14H14 (Bibenzyl).

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 3
H-C 14

Connectivity
Atom 1 Atom 2
C1 C5
C1 C7
C1 H15
C2 C3
C2 C6
C2 H16
C3 C10
C3 H20
C4 C6
C4 C11
C4 H21
C5 C1
C5 C8
C5 H17
C6 H18
C7 C7
C7 H19
C8 C12
C8 H22
C9 C12
C9 C13
C10 C11
C10 C14
C11 H23
C12 H24
C13 H26
C13 H27
C14 H25
C14 H28
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
9.000 0.050     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 C2 True           C2 1 3
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 C14H14 (Bibenzyl).
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 C2 True       C2 1 3

Calculated electric quadrupole moments for C14H14 (Bibenzyl).
References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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