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 |
2180 |
2180 |
194.07 |
|
|
|
2 |
A1 |
2167 |
2167 |
9.16 |
|
|
|
3 |
A1 |
2144 |
2144 |
84.14 |
|
|
|
4 |
A1 |
933 |
933 |
67.37 |
|
|
|
5 |
A1 |
908 |
908 |
0.54 |
|
|
|
6 |
A1 |
870 |
870 |
176.18 |
|
|
|
7 |
A1 |
552 |
552 |
5.38 |
|
|
|
8 |
A1 |
379 |
379 |
0.58 |
|
|
|
9 |
A1 |
92 |
92 |
1.19 |
|
|
|
10 |
A2 |
2177 |
2177 |
0.00 |
|
|
|
11 |
A2 |
922 |
922 |
0.00 |
|
|
|
12 |
A2 |
691 |
691 |
0.00 |
|
|
|
13 |
A2 |
406 |
406 |
0.00 |
|
|
|
14 |
A2 |
47i |
47i |
0.00 |
|
|
|
15 |
B1 |
2184 |
2184 |
320.41 |
|
|
|
16 |
B1 |
2156 |
2156 |
32.10 |
|
|
|
17 |
B1 |
926 |
926 |
68.48 |
|
|
|
18 |
B1 |
580 |
580 |
8.43 |
|
|
|
19 |
B1 |
302 |
302 |
16.68 |
|
|
|
20 |
B1 |
48 |
48 |
0.05 |
|
|
|
21 |
B2 |
2178 |
2178 |
82.55 |
|
|
|
22 |
B2 |
2161 |
2161 |
134.49 |
|
|
|
23 |
B2 |
926 |
926 |
34.13 |
|
|
|
24 |
B2 |
856 |
856 |
295.58 |
|
|
|
25 |
B2 |
702 |
702 |
280.15 |
|
|
|
26 |
B2 |
454 |
454 |
5.10 |
|
|
|
27 |
B2 |
421 |
421 |
15.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14133.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14133.9 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 |
Si |
0.084 |
|
|
|
2 |
Si |
0.227 |
|
|
|
3 |
Si |
0.227 |
|
|
|
4 |
H |
-0.062 |
|
|
|
5 |
H |
-0.062 |
|
|
|
6 |
H |
-0.069 |
|
|
|
7 |
H |
-0.069 |
|
|
|
8 |
H |
-0.069 |
|
|
|
9 |
H |
-0.069 |
|
|
|
10 |
H |
-0.069 |
|
|
|
11 |
H |
-0.069 |
|
|
|
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 |
0.076 |
0.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.287 |
0.000 |
0.000 |
y |
0.000 |
-46.387 |
0.000 |
z |
0.000 |
0.000 |
-45.981 |
|
Traceless |
| x | y | z |
x |
0.897 |
0.000 |
0.000 |
y |
0.000 |
-0.753 |
0.000 |
z |
0.000 |
0.000 |
-0.143 |
|
Polar |
3z2-r2 | -0.287 |
x2-y2 | 1.100 |
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 |
9.457 |
0.000 |
0.000 |
y |
0.000 |
14.965 |
0.000 |
z |
0.000 |
0.000 |
11.043 |
<r2> (average value of r
2) Å
2
<r2> |
208.537 |
(<r2>)1/2 |
14.441 |