Vibrational Frequencies calculated at wB97X-D/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1978 |
1978 |
392.88 |
239.01 |
0.47 |
0.64 |
2 |
A' |
785 |
785 |
48.30 |
27.44 |
0.75 |
0.86 |
3 |
A' |
386 |
386 |
63.25 |
25.85 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 1574.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1574.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.485 |
|
|
|
2 |
Br |
-0.325 |
|
|
|
3 |
H |
-0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.577 |
2.126 |
0.000 |
2.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.803 |
-1.552 |
0.000 |
y |
-1.552 |
-32.135 |
0.000 |
z |
0.000 |
0.000 |
-30.006 |
|
Traceless |
| x | y | z |
x |
-3.732 |
-1.552 |
0.000 |
y |
-1.552 |
0.270 |
0.000 |
z |
0.000 |
0.000 |
3.463 |
|
Polar |
3z2-r2 | 6.926 |
x2-y2 | -2.668 |
xy | -1.552 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.459 |
-0.384 |
0.000 |
y |
-0.384 |
9.347 |
0.000 |
z |
0.000 |
0.000 |
3.595 |
<r2> (average value of r
2) Å
2
<r2> |
80.212 |
(<r2>)1/2 |
8.956 |