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Experimental data for CBrClF2 (Methane, bromochlorodifluoro-)

22 02 02 11 45
Other names
Bromochlorodifluoromethane; Difluorochlorobromomethane; Chlorodifluoromonobromomethane; Chlorodifluorobromomethane; Chlorobromodifluoromethane; Halon-1211;
INChI INChIKey SMILES IUPAC name
InChI=1S/CBrClF2/c2-1(3,4)5 MEXUFEQDCXZEON-UHFFFAOYSA-N FC(Br)(Cl)F Bromochlorodifluoromethane
State Conformation
1A' CS
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
1 A' 1100   1996McN/Rob:161-171       CF2 s-str
2 A' 872           CCl stretch
3 A' 645           CBr stretch
4 A' 433           CF2 sciss
5 A' 337           CF2Br def
6 A' 215           ClCBr sciss
7 A" 1152           CF2 a-str
8 A" 408           CF2 rock
9 A" 307           CF2 twist

vibrational zero-point energy: 2734.8 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CBrClF2 (Methane, bromochlorodifluoro-).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.12859 0.05673 0.04954 1996McN/Rob:161-171 35Cl 79Br

Calculated rotational constants for CBrClF2 (Methane, bromochlorodifluoro-).
Product of moments of inertia moments of inertia
1.32544E+07amu3Å6   6.06915264768E-113gm3 cm6
Geometric Data
picture of Methane, bromochlorodifluoro-

Point Group Cs


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
rCBr 1.932 0.004 1 2 1996McN/Rob:161-171 r0
rCCl 1.736 0.002 1 3 1996McN/Rob:161-171
rCF 1.340 0.002 1 4 1996McN/Rob:161-171
aClCBr 112.31 0.16 2 1 3 1996McN/Rob:161-171
aFCBr 108.58 0.2 2 1 4 1996McN/Rob:161-171
aFCF 106.8 4 1 5 1996McN/Rob:161-171

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0152 0.6713 0.0000
Br2 0.5469 -1.1861 0.0000
Cl3 -1.7102 0.8629 0.0000
F4 0.5469 1.2676 1.0758
F5 0.5469 1.2676 -1.0758

Atom - Atom Distances bond lengths
Distances in Å
  C1 Br2 Cl3 F4 F5
C1   1.93201.73601.34001.3400
Br2 1.9320   3.04842.67922.6792
Cl3 1.73603.0484   2.53292.5329
F4 1.34002.67922.5329   2.1516
F5 1.34002.67922.53292.1516  

Calculated geometries for CBrClF2 (Methane, bromochlorodifluoro-).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Cl3 112.310 Br2 C1 F4 108.580
Br2 C1 F5 108.580 Cl3 C1 F4 110.198
Cl3 C1 F5 110.198 F4 C1 F5 106.800

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-Cl 1
C-F 2

Connectivity
Atom 1 Atom 2
C1 Br2
C1 Cl3
C1 F4
C1 F5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.210 0.020     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 1A' Cs True           Cs 2 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 CBrClF2 (Methane, bromochlorodifluoro-).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for CBrClF2 (Methane, bromochlorodifluoro-).

References
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squib reference DOI
1996McN/Rob:161-171 D McNaughton, EG Robertson, F Shanks "Vibrational and vibration-rotational spectroscopy of CBrCIF2 (Halon-1211)" Chemical Physics 206 (1996) 161-171 10.1016/0301-0104(95)00440-8
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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