return to home page

II.A.1. (XV.A.)

Listing of experimental data for C6H3F3 (Benzene trifluoride 123)

Other names
1,2,3-Trifluorobenzene;
INChI SMILES IUPAC name
InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H FC1=C(F)C=CC=C1F
State Conformation
1A1 D6H
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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for C6H3F3 (Benzene trifluoride 123).
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 C6H3F3 (Benzene trifluoride 123).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of Benzene trifluoride 123

Point Group D6h

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 C6H3F3 (Benzene trifluoride 123).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
C:C 6
F-C 3

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 F7
C2 C4
C2 F8
C3 C5
C3 F9
C4 C6
C4 H10
C5 C6
C5 H11
C6 H12

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.400       webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D6h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C6H3F3 (Benzene trifluoride 123).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext