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

Listing of experimental data for C4F4 (tetrafluorcyclobutadiene)

INChI SMILES IUPAC name
InChI=1S/C4F4/c5-1-2(6)4(8)3(1)7 FC1=C(F)C(F)=C1F
State Conformation
1A1G D4H
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 C4F4 (tetrafluorcyclobutadiene).
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 C4F4 (tetrafluorcyclobutadiene).

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

Geometric Data
picture of tetrafluorcyclobutadiene

Point Group C2h

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 C4F4 (tetrafluorcyclobutadiene).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
C=C 2
C-F 4

Connectivity
Atom 1 Atom 2
C1 C2
C1 C4
C1 F5
C2 C1
C2 C3
C2 F6
C3 C4
C3 F7
C4 F8

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with C2h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C4F4 (tetrafluorcyclobutadiene).

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