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' |
1976 |
2011 |
webbook |
|
|
|
fund from webbook |
SiH str |
2 |
A' |
772 |
775 |
2001Hos/Ndi:5485-5491 |
|
|
|
equil from Hos/Ndi |
bend |
3 |
A' |
413 |
414 |
|
|
|
|
|
SiBr stretch |
vibrational zero-point energy: 1580.6 cm
-1 (from fundamental vibrations)
Calculated vibrational frequencies for
HSiBr (monobromosilylene).
Geometric Data
Point Group Cs
Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Cartesians
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.0303 |
1.5641 |
0.0000 |
Br2 |
0.0303 |
-0.6729 |
0.0000 |
H3 |
-1.4850 |
1.6541 |
0.0000 |
Atom - Atom Distances
Distances in Å
|
Si1 |
Br2 |
H3 |
Si1 |
|
2.2370 | 1.5180 |
Br2 |
2.2370 |
|
2.7769 |
H3 |
1.5180 | 2.7769 |
|
Calculated geometries
for HSiBr (monobromosilylene).
Experimental Bond Angles (degrees) from cartesians
atom1 |
atom2 |
atom3 |
angle |
Br2 |
Si1 |
H3 |
93.400 |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type |
Count |
Si-Br |
1 |
H-Si |
1 |
Connectivity
Atom 1 |
Atom 2 |
Si1 |
Br2 |
Si1 |
H3 |
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
HSiBr (monobromosilylene).
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
HSiBr (monobromosilylene).