Experimental data for CBr2ClF (dibromochlorofluoromethane)
22 02 02 11 45
Other names |
Chloro dibromo fluoro methane; Chlorodibromofluoromethane;
|
INChI |
INChIKey |
SMILES |
IUPAC name |
InChI=1S/CBr2ClF/c2-1(3,4)5 |
HEDKQVNHJZBFQR-UHFFFAOYSA-N |
FC(Br)(Br)Cl |
|
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)
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
CBr
2ClF (dibromochlorofluoromethane).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook
here.
Geometric Data
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 - Atom Distances
Distances in Å
Calculated geometries
for CBr
2ClF (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 |
Connectivity
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
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
CBr
2ClF (dibromochlorofluoromethane).
Electric quadrupole moment
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
CBr
2ClF (dibromochlorofluoromethane).
References
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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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