Vibrational Frequencies calculated at mPW1PW91/aug-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 |
A1 |
1836 |
1759 |
29.36 |
37.53 |
0.04 |
0.08 |
| 2 |
A1 |
794 |
761 |
158.64 |
42.55 |
0.16 |
0.28 |
| 3 |
B2 |
72i |
69i |
95.02 |
10.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1278.7 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 1225.4 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.518 |
|
|
|
| 2 |
C |
-0.259 |
|
|
|
| 3 |
C |
-0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
2.488 |
2.488 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.097 |
0.000 |
0.000 |
| y |
0.000 |
-26.346 |
0.000 |
| z |
0.000 |
0.000 |
-25.467 |
|
| Traceless |
| | x | y | z |
| x |
2.810 |
0.000 |
0.000 |
| y |
0.000 |
-2.064 |
0.000 |
| z |
0.000 |
0.000 |
-0.745 |
|
| Polar |
| 3z2-r2 | -1.491 |
| x2-y2 | 3.249 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.417 |
0.000 |
0.000 |
| y |
0.000 |
6.874 |
0.000 |
| z |
0.000 |
0.000 |
7.865 |
<r2> (average value of r
2) Å
2
| <r2> |
40.237 |
| (<r2>)1/2 |
6.343 |