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' |
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
CBrCl
2F (bromodichlorofluoromethane).
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 CBrCl
2F (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 |
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
CBrCl
2F (bromodichlorofluoromethane).
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
CBrCl
2F (bromodichlorofluoromethane).