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Experimental data for CBrCl2F (bromodichlorofluoromethane)

22 02 02 11 45
Other names
Fluorodichlorobromomethane;
INChI INChIKey SMILES IUPAC name
1S/CBrCl2F/c2-1(3,4)5 ARBYBCHKMDUXNE-UHFFFAOYSA-N FC(Cl)(Cl)Br
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' 1080   webbook       CF str
2 A' 796           CCl2 s-str
3 A' 502           CBr stretch
4 A' 339           CCl2 scissors
5 A' 306           CBrF scissors
6 A' 218           CCl2 wag
7 A" 838           CCl2 a-str
8 A" 392           CCl2 twist
9 A" 204           CCl2 rock

vibrational zero-point energy: 2337.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CBrCl2F (bromodichlorofluoromethane).
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 CBrCl2F (bromodichlorofluoromethane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of bromodichlorofluoromethane

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CBrCl2F (bromodichlorofluoromethane).

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 2
C-Br 1

Connectivity
Atom 1 Atom 2
C1 Br2
C1 F3
C1 Cl4
C1 Cl5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
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 CBrCl2F (bromodichlorofluoromethane).
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 CBrCl2F (bromodichlorofluoromethane).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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