Vibrational Frequencies calculated at TPSSh/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 |
2234 |
2234 |
152.41 |
|
|
|
2 |
A1 |
2230 |
2230 |
2.56 |
|
|
|
3 |
A1 |
2207 |
2207 |
58.35 |
|
|
|
4 |
A1 |
959 |
959 |
72.36 |
|
|
|
5 |
A1 |
934 |
934 |
0.89 |
|
|
|
6 |
A1 |
896 |
896 |
173.21 |
|
|
|
7 |
A1 |
565 |
565 |
5.40 |
|
|
|
8 |
A1 |
381 |
381 |
0.53 |
|
|
|
9 |
A1 |
93 |
93 |
1.25 |
|
|
|
10 |
A2 |
2232 |
2232 |
0.00 |
|
|
|
11 |
A2 |
948 |
948 |
0.00 |
|
|
|
12 |
A2 |
709 |
709 |
0.00 |
|
|
|
13 |
A2 |
412 |
412 |
0.00 |
|
|
|
14 |
A2 |
45 |
45 |
0.00 |
|
|
|
15 |
B1 |
2237 |
2237 |
223.86 |
|
|
|
16 |
B1 |
2212 |
2212 |
25.92 |
|
|
|
17 |
B1 |
953 |
953 |
70.20 |
|
|
|
18 |
B1 |
595 |
595 |
9.27 |
|
|
|
19 |
B1 |
308 |
308 |
17.03 |
|
|
|
20 |
B1 |
69 |
69 |
0.10 |
|
|
|
21 |
B2 |
2232 |
2232 |
57.09 |
|
|
|
22 |
B2 |
2226 |
2226 |
109.50 |
|
|
|
23 |
B2 |
953 |
953 |
30.57 |
|
|
|
24 |
B2 |
882 |
882 |
326.21 |
|
|
|
25 |
B2 |
717 |
717 |
275.33 |
|
|
|
26 |
B2 |
459 |
459 |
6.19 |
|
|
|
27 |
B2 |
429 |
429 |
17.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14558.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14558.4 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/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.527 |
|
|
|
2 |
Si |
0.395 |
|
|
|
3 |
Si |
0.395 |
|
|
|
4 |
H |
-0.210 |
|
|
|
5 |
H |
-0.210 |
|
|
|
6 |
H |
-0.173 |
|
|
|
7 |
H |
-0.173 |
|
|
|
8 |
H |
-0.138 |
|
|
|
9 |
H |
-0.138 |
|
|
|
10 |
H |
-0.138 |
|
|
|
11 |
H |
-0.138 |
|
|
|
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 |
0.063 |
0.063 |
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 |
11.586 |
0.000 |
0.000 |
y |
0.000 |
17.068 |
0.000 |
z |
0.000 |
0.000 |
12.984 |
<r2> (average value of r
2) Å
2
<r2> |
208.685 |
(<r2>)1/2 |
14.446 |