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Experimental data for CBr2ClF (dibromochlorofluoromethane)

22 02 02 11 45
Other names
Chloro dibromo fluoro methane; Chlorodibromofluoromethane;
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' 1075   1974Shi:269       CF stretch
2 A' 806           C-Cl stretch
3 A' 460           CBr2 s-str
4 A' 341           CClF Sciss
5 A' 268           CBr2 sciss
6 A' 162           CBr2 wag
7 A" 754           CBr2 a-str
8 A" 308           CBr2 twist
9 A" 196           CBr2 rock

vibrational zero-point energy: 2185.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CBr2ClF (dibromochlorofluoromethane).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
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 CBr2ClF (dibromochlorofluoromethane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of dibromochlorofluoromethane

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

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å

Calculated geometries for CBr2ClF (dibromochlorofluoromethane).

Bond descriptions

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

Atom 1 Atom 2
C1 F2
C1 Cl3
C1 Br4
C1 Br5
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
11.800       1990Gri/Har:261
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 CBr2ClF (dibromochlorofluoromethane).
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 CBr2ClF (dibromochlorofluoromethane).

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squib reference DOI
1974Shi:269 T Shimanouchi "Table of Molecular Vibrational Frequencies Part 8" J. Phs. Chem. Ref. Data 3, 269 (1974) 10.1063/1.3253142
1990Gri/Har:261 WJ Griffiths, FM Harris "Experimental determination of the single and double ionization energies of the halomethanes CBr2FCl and CBr2FH" New J. Chem. 1990, 14, 261-264  

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