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Experimental data for C4F6 (perfluorobutadiene)

22 02 02 11 45
Other names
Hexafluoro-1,3-butadiene; Perfluoro-1,3-butadiene; 1,3-Butadiene, 1,1,2,3,4,4-hexafluoro-; 1,1,2,3,4,4-Hexafluoro-1,3-butadiene; 1,1,2,3,4,4-hexafluorobuta-1,3-diene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 LGPPATCNSOSOQH-UHFFFAOYSA-N FC(F)=C(F)C(F)=C(F)F 1,1,2,3,4,4-hexafluorobuta-1,3-diene
State Conformation
1Ag C2H
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 C4F6 (perfluorobutadiene).
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 C4F6 (perfluorobutadiene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of perfluorobutadiene

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
aCCF 124.5 0.9 2 1 5 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4F6 (perfluorobutadiene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 1
C=C 2
C-F 6

Connectivity
Atom 1 Atom 2
C1 C2
C1 F5
C1 F6
C2 C3
C2 F7
C3 C4
C3 F8
C4 F9
C4 F10
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag
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 1Ag C2h False           C2h 0 3
1 2 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 C4F6 (perfluorobutadiene). An error occurred on the server when processing the URL. Please contact the system administrator.

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