Vibrational Frequencies calculated at B1B95/6-31+G**
| 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 |
1854 |
1773 |
24.67 |
33.10 |
0.09 |
0.16 |
| 2 |
A1 |
817 |
782 |
163.80 |
43.98 |
0.20 |
0.34 |
| 3 |
B2 |
152 |
146 |
97.85 |
12.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1411.8 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1350.6 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 B1B95/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.520 |
|
|
|
| 2 |
C |
-0.260 |
|
|
|
| 3 |
C |
-0.260 |
|
|
|
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 |
2.449 |
2.449 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.850 |
0.000 |
0.000 |
| y |
0.000 |
-26.367 |
0.000 |
| z |
0.000 |
0.000 |
-25.620 |
|
| Traceless |
| | x | y | z |
| x |
3.144 |
0.000 |
0.000 |
| y |
0.000 |
-2.132 |
0.000 |
| z |
0.000 |
0.000 |
-1.012 |
|
| Polar |
| 3z2-r2 | -2.024 |
| x2-y2 | 3.517 |
| 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 |
4.788 |
0.000 |
0.000 |
| y |
0.000 |
6.814 |
0.000 |
| z |
0.000 |
0.000 |
7.597 |
<r2> (average value of r
2) Å
2
| <r2> |
39.716 |
| (<r2>)1/2 |
6.302 |