Experimental data for CBr2F2 (Methane, dibromodifluoro-)
22 02 02 11 45
Other names |
Dibromodifluoromethane; Difluorodibromomethane;
|
INChI |
INChIKey |
SMILES |
IUPAC name |
InChI=1S/CBr2F2/c2-1(3,4)5 |
AZSZCFSOHXEJQE-UHFFFAOYSA-N |
FC(Br)(Br)F |
Dibromodifluoromethane |
State |
Conformation |
1A' |
C2V |
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 |
A1 |
1090 |
|
webbook |
|
|
|
|
CF2 s-str |
2 |
A1 |
623 |
|
webbook |
|
|
|
|
CF2 sciss |
3 |
A1 |
340 |
|
webbook |
|
|
|
|
CBr2 s-str |
4 |
A1 |
168 |
|
webbook |
|
|
|
|
CBr2 sciss |
5 |
A2 |
281 |
|
webbook |
|
|
|
|
CF2 twist |
6 |
B1 |
1153 |
|
webbook |
|
|
|
|
CF2 a-str |
7 |
B1 |
369 |
|
webbook |
|
|
|
|
CF2 rock |
8 |
B2 |
831 |
|
webbook |
|
|
|
|
CBr2 a-str |
9 |
B2 |
325 |
|
webbook |
|
|
|
|
CF2 wag |
vibrational zero-point energy: 2590.0 cm
-1 (from fundamental vibrations)
Calculated vibrational frequencies for
CBr
2F
2 (Methane, dibromodifluoro-).
Geometric Data
Point Group C2v
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
2F
2 (Methane, dibromodifluoro-).
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type |
Count |
C-Br |
2 |
C-F |
2 |
Connectivity
Atom 1 |
Atom 2 |
C1 |
Br2 |
C1 |
Br3 |
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 |
11.030 |
0.040 |
|
|
webbook |
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' |
C2v |
True |
|
|
|
0.660 |
NSRDS-NBS10 |
DT |
C2v |
1 |
2 |
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
2F
2 (Methane, dibromodifluoro-).
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' |
C2v |
True |
|
|
|
|
|
C2v |
1 |
2 |
Calculated electric quadrupole moments for
CBr
2F
2 (Methane, dibromodifluoro-).
References
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