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Experimental data for BrF5 (bromine pentafluoride)

21 03 31 15 55
Other names
Bromine fluoride; pentafluorobromine; Bromine pentafluoride;
INChI INChIKey SMILES IUPAC name
InChI=1S/BrF5/c2-1(3,4,5)6 XHVUVQAANZKEKF-UHFFFAOYSA-N FBr(F)(F)(F)F Bromine 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
Hfg(298.15K) enthalpy of formation -428.80   kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -413.65   kJ mol-1 Gurvich
Entropy (298.15K) entropy 323.25   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 19.17   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 101.33   J K-1 mol-1 Gurvich
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
1 A1 683   1965Beg/Fle:2236      
2 A1 587          
3 A1 369          
4 B1 312           B1 & B2 swtiched
5 B2 535           B1 & B2 swtiched
6 B2             B1 & B2 swtiched estimated 281
7 E 644          
8 E 415          
9 E 237          

vibrational zero-point energy: 2539.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for BrF5 (bromine pentafluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.10338 0.10338   Gurvich

Calculated rotational constants for BrF5 (bromine pentafluoride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of bromine pentafluoride

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
rFBr 1.689 0.008 1 2 Gurvich axial
rFBr 1.774 0.003 1 3 Gurvich equitorial
aFBrF 84.8 0.1 2 1 3 Gurvich axial to equitorial
aFBrF 89.53 3 1 4 Gurvich equitorial to equitorial

Cartesians
Atom x (Å) y (Å) z (Å)
Br1 0.0000 0.0000 0.2624
F2 0.0000 0.0000 -1.4266
F3 0.0000 1.7667 0.1016
F4 -1.7667 0.0000 0.1016
F5 0.0000 -1.7667 0.1016
F6 1.7667 0.0000 0.1016

Atom - Atom Distances bond lengths
Distances in Å
  Br1 F2 F3 F4 F5 F6
Br1   1.68901.77401.77401.77401.7740
F2 1.6890   2.33602.33602.33602.3360
F3 1.77402.3360   2.49853.53342.4985
F4 1.77402.33602.4985   2.49853.5334
F5 1.77402.33603.53342.4985   2.4985
F6 1.77402.33602.49853.53342.4985  

Calculated geometries for BrF5 (bromine pentafluoride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 Br1 F3 84.800 F2 Br1 F4 84.800
F2 Br1 F5 84.800 F2 Br1 F6 84.800
F3 Br1 F4 89.529 F3 Br1 F5 169.600
F3 Br1 F6 89.529 F4 Br1 F5 89.529
F4 Br1 F6 169.600 F5 Br1 F6 89.529

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Br1 F2
Br1 F3
Br1 F4
Br1 F5
Br1 F6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
13.172 0.005     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 1A1 C4v True       1.510 NSRDS-NBS10 ± 0.15 C4v 1 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 BrF5 (bromine pentafluoride).
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

Calculated electric quadrupole moments for BrF5 (bromine pentafluoride).

References
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squib reference DOI
1965Beg/Fle:2236 GM Begun, WH Fletcher, DF Smith "Vibrational Spectra and Valence Force Constants of the Square-Pyramidal Molecules-XeOF4, IF5, BrF5, and ClF5" J. Chem. Phys. 42(6), 2236, 1965 10.1063/1.1696273
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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