Vibrational Frequencies calculated at BLYP/cc-pVDZ
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' |
1922 |
1925 |
268.25 |
197.95 |
0.39 |
0.57 |
2 |
A' |
733 |
734 |
35.28 |
27.47 |
0.74 |
0.85 |
3 |
A' |
377 |
377 |
52.15 |
23.04 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1515.7 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 1518.1 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.251 |
|
|
|
2 |
Br |
-0.180 |
|
|
|
3 |
H |
-0.071 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.147 |
1.084 |
0.000 |
1.093 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.271 |
-0.744 |
0.000 |
y |
-0.744 |
-30.538 |
0.000 |
z |
0.000 |
0.000 |
-30.036 |
|
Traceless |
| x | y | z |
x |
-3.984 |
-0.744 |
0.000 |
y |
-0.744 |
1.615 |
0.000 |
z |
0.000 |
0.000 |
2.369 |
|
Polar |
3z2-r2 | 4.738 |
x2-y2 | -3.733 |
xy | -0.744 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.588 |
-0.335 |
0.000 |
y |
-0.335 |
9.500 |
0.000 |
z |
0.000 |
0.000 |
4.223 |
<r2> (average value of r
2) Å
2
<r2> |
78.682 |
(<r2>)1/2 |
8.870 |