Vibrational Frequencies calculated at TPSSh/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 |
2235 |
2235 |
150.76 |
|
|
|
2 |
A1 |
2230 |
2230 |
3.16 |
|
|
|
3 |
A1 |
2207 |
2207 |
58.68 |
|
|
|
4 |
A1 |
959 |
959 |
72.70 |
|
|
|
5 |
A1 |
935 |
935 |
0.76 |
|
|
|
6 |
A1 |
896 |
896 |
172.71 |
|
|
|
7 |
A1 |
565 |
565 |
5.24 |
|
|
|
8 |
A1 |
381 |
381 |
0.52 |
|
|
|
9 |
A1 |
94 |
94 |
1.21 |
|
|
|
10 |
A2 |
2233 |
2233 |
0.00 |
|
|
|
11 |
A2 |
949 |
949 |
0.00 |
|
|
|
12 |
A2 |
709 |
709 |
0.00 |
|
|
|
13 |
A2 |
412 |
412 |
0.00 |
|
|
|
14 |
A2 |
44 |
44 |
0.00 |
|
|
|
15 |
B1 |
2238 |
2238 |
222.54 |
|
|
|
16 |
B1 |
2213 |
2213 |
25.74 |
|
|
|
17 |
B1 |
953 |
953 |
70.31 |
|
|
|
18 |
B1 |
595 |
595 |
9.01 |
|
|
|
19 |
B1 |
309 |
309 |
16.60 |
|
|
|
20 |
B1 |
69 |
69 |
0.10 |
|
|
|
21 |
B2 |
2233 |
2233 |
56.57 |
|
|
|
22 |
B2 |
2226 |
2226 |
109.30 |
|
|
|
23 |
B2 |
953 |
953 |
30.47 |
|
|
|
24 |
B2 |
881 |
881 |
325.54 |
|
|
|
25 |
B2 |
718 |
718 |
276.26 |
|
|
|
26 |
B2 |
459 |
459 |
6.11 |
|
|
|
27 |
B2 |
429 |
429 |
17.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14562.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14562.1 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 TPSSh/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.189 |
|
|
|
2 |
Si |
0.285 |
|
|
|
3 |
Si |
0.285 |
|
|
|
4 |
H |
-0.091 |
|
|
|
5 |
H |
-0.091 |
|
|
|
6 |
H |
-0.093 |
|
|
|
7 |
H |
-0.093 |
|
|
|
8 |
H |
-0.098 |
|
|
|
9 |
H |
-0.098 |
|
|
|
10 |
H |
-0.098 |
|
|
|
11 |
H |
-0.098 |
|
|
|
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 |
0.061 |
0.061 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.328 |
0.000 |
0.000 |
y |
0.000 |
16.789 |
0.000 |
z |
0.000 |
0.000 |
12.726 |
<r2> (average value of r
2) Å
2
<r2> |
208.695 |
(<r2>)1/2 |
14.446 |