Vibrational Frequencies calculated at B97D3/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3115 |
3054 |
1.61 |
|
|
|
| 2 |
A1 |
2222 |
2178 |
44.88 |
|
|
|
| 3 |
A1 |
1393 |
1366 |
4.28 |
|
|
|
| 4 |
A1 |
964 |
945 |
22.51 |
|
|
|
| 5 |
A1 |
910 |
892 |
27.25 |
|
|
|
| 6 |
A2 |
716 |
702 |
0.00 |
|
|
|
| 7 |
B1 |
751 |
737 |
43.44 |
|
|
|
| 8 |
B1 |
378 |
370 |
16.15 |
|
|
|
| 9 |
B2 |
3204 |
3141 |
1.76 |
|
|
|
| 10 |
B2 |
2247 |
2203 |
132.39 |
|
|
|
| 11 |
B2 |
827 |
811 |
72.49 |
|
|
|
| 12 |
B2 |
465 |
456 |
4.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8595.6 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 8427.1 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 B97D3/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.502 |
|
|
|
| 2 |
Si |
0.225 |
|
|
|
| 3 |
H |
0.175 |
|
|
|
| 4 |
H |
0.175 |
|
|
|
| 5 |
H |
-0.037 |
|
|
|
| 6 |
H |
-0.037 |
|
|
|
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 |
0.268 |
0.268 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.648 |
0.000 |
0.000 |
| y |
0.000 |
-20.206 |
0.000 |
| z |
0.000 |
0.000 |
-19.656 |
|
| Traceless |
| | x | y | z |
| x |
-2.717 |
0.000 |
0.000 |
| y |
0.000 |
0.946 |
0.000 |
| z |
0.000 |
0.000 |
1.771 |
|
| Polar |
| 3z2-r2 | 3.542 |
| x2-y2 | -2.442 |
| 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 |
3.882 |
0.000 |
0.000 |
| y |
0.000 |
4.485 |
0.000 |
| z |
0.000 |
0.000 |
7.613 |
<r2> (average value of r
2) Å
2
| <r2> |
40.088 |
| (<r2>)1/2 |
6.331 |