Vibrational Frequencies calculated at TPSSh/cc-pCVDZ
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 |
2224 |
2224 |
151.09 |
|
|
|
2 |
A1 |
2214 |
2214 |
7.67 |
|
|
|
3 |
A1 |
2194 |
2194 |
67.16 |
|
|
|
4 |
A1 |
952 |
952 |
73.71 |
|
|
|
5 |
A1 |
925 |
925 |
0.01 |
|
|
|
6 |
A1 |
885 |
885 |
172.05 |
|
|
|
7 |
A1 |
558 |
558 |
5.07 |
|
|
|
8 |
A1 |
378 |
378 |
0.44 |
|
|
|
9 |
A1 |
93 |
93 |
1.23 |
|
|
|
10 |
A2 |
2222 |
2222 |
0.00 |
|
|
|
11 |
A2 |
941 |
941 |
0.00 |
|
|
|
12 |
A2 |
704 |
704 |
0.00 |
|
|
|
13 |
A2 |
405 |
405 |
0.00 |
|
|
|
14 |
A2 |
22 |
22 |
0.00 |
|
|
|
15 |
B1 |
2227 |
2227 |
234.81 |
|
|
|
16 |
B1 |
2203 |
2203 |
23.07 |
|
|
|
17 |
B1 |
946 |
946 |
69.14 |
|
|
|
18 |
B1 |
588 |
588 |
8.66 |
|
|
|
19 |
B1 |
299 |
299 |
16.30 |
|
|
|
20 |
B1 |
56 |
56 |
0.06 |
|
|
|
21 |
B2 |
2222 |
2222 |
59.66 |
|
|
|
22 |
B2 |
2209 |
2209 |
118.91 |
|
|
|
23 |
B2 |
946 |
946 |
31.86 |
|
|
|
24 |
B2 |
870 |
870 |
317.01 |
|
|
|
25 |
B2 |
708 |
708 |
267.91 |
|
|
|
26 |
B2 |
456 |
456 |
4.76 |
|
|
|
27 |
B2 |
422 |
422 |
16.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14435.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14435.0 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-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.027 |
|
|
|
2 |
Si |
0.128 |
|
|
|
3 |
Si |
0.128 |
|
|
|
4 |
H |
-0.029 |
|
|
|
5 |
H |
-0.029 |
|
|
|
6 |
H |
-0.035 |
|
|
|
7 |
H |
-0.035 |
|
|
|
8 |
H |
-0.039 |
|
|
|
9 |
H |
-0.039 |
|
|
|
10 |
H |
-0.039 |
|
|
|
11 |
H |
-0.039 |
|
|
|
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 |
0.048 |
0.048 |
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 |
10.683 |
0.000 |
0.000 |
y |
0.000 |
15.667 |
0.000 |
z |
0.000 |
0.000 |
11.899 |
<r2> (average value of r
2) Å
2
<r2> |
210.201 |
(<r2>)1/2 |
14.498 |