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Experimental data for ClF5 (chlorinepentafluoride)

22 02 02 11 45
Other names
Chlorine fluoride; Chlorine pentafluoride;
INChI INChIKey SMILES IUPAC name
InChI=1S/ClF5/c2-1(3,4,5)6 KNSWNNXPAWSACI-UHFFFAOYSA-N FCl(F)(F)(F)F Chlorine pentafluoride
State Conformation
1A1 C4V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Entropy (298.15K) entropy -238.49   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 ClF5 (chlorinepentafluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.11842 0.11842   1976Bod/Hut:1638-1643

Calculated rotational constants for ClF5 (chlorinepentafluoride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of chlorinepentafluoride

Point Group C4v


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
rFCl 1.650   1 2 1976Bod/Hut:1638-1643
aFClF 86.5 2 1 3 1976Bod/Hut:1638-1643

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for ClF5 (chlorinepentafluoride).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Cl 5

Connectivity
Atom 1 Atom 2
Cl1 F2
Cl1 F3
Cl1 F4
Cl1 F5
Cl1 F6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
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 1A1 C4v True       0.536 1976Bod/Hut:1638-1643 &plumn; 0.01 D MW μ0 C4v 1 1
1 2 1A1' D3h False           D3h 0 1
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 ClF5 (chlorinepentafluoride).
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 1A1 C4v True       C4v 1 1
1 2 1A1' D3h False       D3h 0 1

Calculated electric quadrupole moments for ClF5 (chlorinepentafluoride).

References
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squib reference DOI
1976Bod/Hut:1638-1643 HK Bodenseh, W Hüttner, P Nowicki "Microwave Spectrum, Nuclear Quadrupole Coupling Constants, Dipole Moment, and Structure of Chlorine Pentafluoride, ClF5" Zeitschrift für Naturforschung A, vol. 31, no. 12, 1976, pp. 1638-1643 10.1515/zna-1976-1227
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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