Vibrational Frequencies calculated at B2PLYP/aug-cc-pCVTZ
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 |
2245 |
2245 |
140.24 |
|
|
|
2 |
A1 |
2236 |
2236 |
18.00 |
|
|
|
3 |
A1 |
2213 |
2213 |
68.56 |
|
|
|
4 |
A1 |
968 |
968 |
71.96 |
|
|
|
5 |
A1 |
943 |
943 |
2.38 |
|
|
|
6 |
A1 |
906 |
906 |
193.47 |
|
|
|
7 |
A1 |
573 |
573 |
6.48 |
|
|
|
8 |
A1 |
387 |
387 |
0.59 |
|
|
|
9 |
A1 |
97 |
97 |
1.41 |
|
|
|
10 |
A2 |
2241 |
2241 |
0.00 |
|
|
|
11 |
A2 |
960 |
960 |
0.00 |
|
|
|
12 |
A2 |
716 |
716 |
0.00 |
|
|
|
13 |
A2 |
423 |
423 |
0.00 |
|
|
|
14 |
A2 |
91 |
91 |
0.00 |
|
|
|
15 |
B1 |
2246 |
2246 |
240.94 |
|
|
|
16 |
B1 |
2221 |
2221 |
26.76 |
|
|
|
17 |
B1 |
965 |
965 |
77.15 |
|
|
|
18 |
B1 |
602 |
602 |
9.95 |
|
|
|
19 |
B1 |
320 |
320 |
20.43 |
|
|
|
20 |
B1 |
107 |
107 |
0.06 |
|
|
|
21 |
B2 |
2243 |
2243 |
80.43 |
|
|
|
22 |
B2 |
2232 |
2232 |
96.69 |
|
|
|
23 |
B2 |
960 |
960 |
37.59 |
|
|
|
24 |
B2 |
894 |
894 |
328.07 |
|
|
|
25 |
B2 |
729 |
729 |
295.19 |
|
|
|
26 |
B2 |
465 |
465 |
8.71 |
|
|
|
27 |
B2 |
438 |
438 |
16.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14710.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14710.1 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 B2PLYP/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.373 |
|
|
|
2 |
Si |
0.791 |
|
|
|
3 |
Si |
0.791 |
|
|
|
4 |
H |
-0.211 |
|
|
|
5 |
H |
-0.211 |
|
|
|
6 |
H |
-0.300 |
|
|
|
7 |
H |
-0.300 |
|
|
|
8 |
H |
-0.233 |
|
|
|
9 |
H |
-0.233 |
|
|
|
10 |
H |
-0.233 |
|
|
|
11 |
H |
-0.233 |
|
|
|
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 |
0.079 |
0.079 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.305 |
0.000 |
0.000 |
y |
0.000 |
-47.361 |
0.000 |
z |
0.000 |
0.000 |
-46.992 |
|
Traceless |
| x | y | z |
x |
0.871 |
0.000 |
0.000 |
y |
0.000 |
-0.713 |
0.000 |
z |
0.000 |
0.000 |
-0.158 |
|
Polar |
3z2-r2 | -0.317 |
x2-y2 | 1.056 |
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 |
11.558 |
0.000 |
0.000 |
y |
0.000 |
16.834 |
0.000 |
z |
0.000 |
0.000 |
12.947 |
<r2> (average value of r
2) Å
2
<r2> |
208.221 |
(<r2>)1/2 |
14.430 |