Vibrational Frequencies calculated at B97D3/aug-cc-pVQZ
| 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 |
2167 |
2167 |
152.53 |
|
|
|
| 2 |
A1 |
2160 |
2160 |
6.42 |
|
|
|
| 3 |
A1 |
2136 |
2136 |
66.22 |
|
|
|
| 4 |
A1 |
932 |
932 |
64.70 |
|
|
|
| 5 |
A1 |
906 |
906 |
0.57 |
|
|
|
| 6 |
A1 |
869 |
869 |
175.46 |
|
|
|
| 7 |
A1 |
550 |
550 |
4.81 |
|
|
|
| 8 |
A1 |
374 |
374 |
0.49 |
|
|
|
| 9 |
A1 |
91 |
91 |
1.23 |
|
|
|
| 10 |
A2 |
2164 |
2164 |
0.00 |
|
|
|
| 11 |
A2 |
923 |
923 |
0.00 |
|
|
|
| 12 |
A2 |
688 |
688 |
0.00 |
|
|
|
| 13 |
A2 |
402 |
402 |
0.00 |
|
|
|
| 14 |
A2 |
5i |
5i |
0.00 |
|
|
|
| 15 |
B1 |
2170 |
2170 |
240.77 |
|
|
|
| 16 |
B1 |
2145 |
2145 |
24.91 |
|
|
|
| 17 |
B1 |
928 |
928 |
66.02 |
|
|
|
| 18 |
B1 |
578 |
578 |
8.68 |
|
|
|
| 19 |
B1 |
299 |
299 |
17.06 |
|
|
|
| 20 |
B1 |
67 |
67 |
0.03 |
|
|
|
| 21 |
B2 |
2165 |
2165 |
69.52 |
|
|
|
| 22 |
B2 |
2155 |
2155 |
113.10 |
|
|
|
| 23 |
B2 |
925 |
925 |
36.34 |
|
|
|
| 24 |
B2 |
855 |
855 |
301.01 |
|
|
|
| 25 |
B2 |
695 |
695 |
259.77 |
|
|
|
| 26 |
B2 |
447 |
447 |
7.40 |
|
|
|
| 27 |
B2 |
416 |
416 |
14.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14100.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14100.5 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/aug-cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.465 |
|
|
|
| 2 |
Si |
0.454 |
|
|
|
| 3 |
Si |
0.454 |
|
|
|
| 4 |
H |
-0.209 |
|
|
|
| 5 |
H |
-0.209 |
|
|
|
| 6 |
H |
-0.198 |
|
|
|
| 7 |
H |
-0.198 |
|
|
|
| 8 |
H |
-0.140 |
|
|
|
| 9 |
H |
-0.140 |
|
|
|
| 10 |
H |
-0.140 |
|
|
|
| 11 |
H |
-0.140 |
|
|
|
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 |
0.099 |
0.099 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-46.035 |
0.000 |
0.000 |
| y |
0.000 |
-47.036 |
0.000 |
| z |
0.000 |
0.000 |
-46.687 |
|
| Traceless |
| | x | y | z |
| x |
0.827 |
0.000 |
0.000 |
| y |
0.000 |
-0.675 |
0.000 |
| z |
0.000 |
0.000 |
-0.152 |
|
| Polar |
| 3z2-r2 | -0.304 |
| x2-y2 | 1.001 |
| 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 |
12.029 |
0.000 |
0.000 |
| y |
0.000 |
17.739 |
0.000 |
| z |
0.000 |
0.000 |
13.566 |
<r2> (average value of r
2) Å
2
| <r2> |
207.670 |
| (<r2>)1/2 |
14.411 |