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' |
3028 |
|
1996And/Slo:699-704 |
|
|
|
|
CH stretch |
2 |
A' |
1117 |
|
|
|
|
|
|
HCBr bend |
3 |
A' |
698 |
|
|
|
|
|
raman |
CCl2 s-str |
4 |
A' |
597 |
|
|
|
|
|
|
CBr stretch |
5 |
A' |
330 |
|
|
|
|
|
|
CCl2 scissors |
6 |
A' |
220 |
|
|
|
|
|
|
CCl2 wag |
7 |
A" |
1217 |
|
|
|
|
|
|
CH bend |
8 |
A" |
754 |
|
|
|
|
|
raman |
CCl2 a-str |
9 |
A" |
215 |
|
|
|
|
|
|
CCl2 rock |
vibrational zero-point energy: 4088.0 cm
-1 (from fundamental vibrations)
Calculated vibrational frequencies for
CHBrCl
2 (Methane, bromodichloro-).
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 CHBrCl
2 (Methane, bromodichloro-).
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type |
Count |
H-C |
1 |
C-Br |
1 |
C-Cl |
2 |
Connectivity
Atom 1 |
Atom 2 |
C1 |
H2 |
C1 |
Br3 |
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
CHBrCl
2 (Methane, bromodichloro-).
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