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Experimental data for CF3Br (Bromotrifluoromethane)

22 02 02 11 45
Other names
Methane, bromotrifluoro-; Monobromotrifluoromethane; Halon 1301; Trifluorobromomethane; Trifluoromethyl Bromide; Trifluoromonobromomethane; Refrigerant 13b1; F 13B1; Fluorocarbon 1301; Freon 13B1; bromotrifluoromethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/CBrF3/c2-1(3,4)5 RJCQBQGAPKAMLL-UHFFFAOYSA-N FC(Br)(F)F bromotrifluoromethane
State Conformation
1A1 C3V
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 -648.94   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 297.82   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 69.29   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
1 A1 1089   Shim 468.6 8.4 2008Cha/Tas:1171 CF3 s-stretch
2 A1 760   Shim 33.7 1.2 2008Cha/Tas:1171 CF3 s-bend
3 A1 349   Shim       CBr stretch
4 E 1210   Shim 474.0 5.4 2008Cha/Tas:1171 CF3 a-str
5 E 547   Shim 2.3 0.0 2008Cha/Tas:1171 CF3 d-deform
6 E 306   Shim       CBr bend

vibrational zero-point energy: 3162.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CF3Br (Bromotrifluoromethane).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.06998   1980Cox/Dux:339 79Br

Calculated rotational constants for CF3Br (Bromotrifluoromethane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Bromotrifluoromethane

Point Group C3v


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
rCF 1.327 0.002 1 3 1980Cox/Dux:339
rCBr 1.923 0.003 1 2 1980Cox/Dux:339
aFCF 108.81 0.25 3 1 4 1980Cox/Dux:339
aFCBr 110.12 2 1 3 1980Cox/Dux:339 by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.8088
Br2 0.0000 0.0000 1.1146
F3 0.0000 1.2455 -1.2651
F4 1.0787 -0.6228 -1.2651
F5 -1.0787 -0.6228 -1.2651

Atom - Atom Distances bond lengths
Distances in Å
  C1 Br2 F3 F4 F5
C1   1.92341.32651.32651.3265
Br2 1.9234   2.68602.68602.6860
F3 1.32652.6860   2.15742.1574
F4 1.32652.68602.1574   2.1574
F5 1.32652.68602.15742.1574  

Calculated geometries for CF3Br (Bromotrifluoromethane).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 F3 110.120 Br2 C1 F4 110.120
Br2 C1 F5 110.120 F3 C1 F4 108.815
F3 C1 F5 108.815 F4 C1 F5 108.815

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Br 1
C-F 3

Connectivity
Atom 1 Atom 2
C1 Br2
C1 F3
C1 F4
C1 F5
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
11.400 0.010     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.910 0.200 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 C3v True     0.639 0.639 1980Cox/Dux:339 79Br C3v 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 CF3Br (Bromotrifluoromethane).
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 C3v True       C3v 1 1

Calculated electric quadrupole moments for CF3Br (Bromotrifluoromethane).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
5.650   1998Gus/Rui:163

Calculated electric dipole polarizability for CF3Br (Bromotrifluoromethane).

References
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squib reference DOI
1980Cox/Dux:339 AP Cox, G Duxbury, JA Hardy, Y Kawashima "Microwave spectra of CF3Br and CF3I. Structures and Dipole Moments" J.C.S Faraday II, 1980, 76, 339-350 10.1039/f29807600339
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
2008Cha/Tas:1171 AP Charmet, N Tasinato, P Stoppa, A Baldacci, S Giorgianni "Jet-cooled diode laser spectrum and FTIR integrated band intensities of CF3Br: rovibrational analysis of 2nu5 and nu2 + nu3 bands near 9 mu m and cross-section measurements in the 450-2500 cm-1 region" Molecular Physics 106 May 2008 1171-1179 10.1080/00268970802026709
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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