Vibrational Frequencies calculated at PBE1PBE/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 |
2215 |
2215 |
127.11 |
|
|
|
2 |
A1 |
2205 |
2205 |
10.86 |
|
|
|
3 |
A1 |
2186 |
2186 |
57.32 |
|
|
|
4 |
A1 |
941 |
941 |
63.10 |
|
|
|
5 |
A1 |
916 |
916 |
0.37 |
|
|
|
6 |
A1 |
877 |
877 |
170.03 |
|
|
|
7 |
A1 |
559 |
559 |
4.85 |
|
|
|
8 |
A1 |
388 |
388 |
0.55 |
|
|
|
9 |
A1 |
94 |
94 |
1.20 |
|
|
|
10 |
A2 |
2213 |
2213 |
0.00 |
|
|
|
11 |
A2 |
933 |
933 |
0.00 |
|
|
|
12 |
A2 |
701 |
701 |
0.00 |
|
|
|
13 |
A2 |
410 |
410 |
0.00 |
|
|
|
14 |
A2 |
78 |
78 |
0.00 |
|
|
|
15 |
B1 |
2218 |
2218 |
212.86 |
|
|
|
16 |
B1 |
2196 |
2196 |
16.82 |
|
|
|
17 |
B1 |
938 |
938 |
64.61 |
|
|
|
18 |
B1 |
587 |
587 |
8.88 |
|
|
|
19 |
B1 |
308 |
308 |
16.27 |
|
|
|
20 |
B1 |
95 |
95 |
0.06 |
|
|
|
21 |
B2 |
2214 |
2214 |
64.34 |
|
|
|
22 |
B2 |
2200 |
2200 |
91.86 |
|
|
|
23 |
B2 |
934 |
934 |
32.79 |
|
|
|
24 |
B2 |
864 |
864 |
290.14 |
|
|
|
25 |
B2 |
705 |
705 |
265.85 |
|
|
|
26 |
B2 |
463 |
463 |
5.03 |
|
|
|
27 |
B2 |
426 |
426 |
17.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14431.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14431.5 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 PBE1PBE/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.297 |
|
|
|
2 |
Si |
0.668 |
|
|
|
3 |
Si |
0.668 |
|
|
|
4 |
H |
-0.175 |
|
|
|
5 |
H |
-0.175 |
|
|
|
6 |
H |
-0.257 |
|
|
|
7 |
H |
-0.257 |
|
|
|
8 |
H |
-0.192 |
|
|
|
9 |
H |
-0.192 |
|
|
|
10 |
H |
-0.192 |
|
|
|
11 |
H |
-0.192 |
|
|
|
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 |
0.080 |
0.080 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.769 |
0.000 |
0.000 |
y |
0.000 |
-46.720 |
0.000 |
z |
0.000 |
0.000 |
-46.379 |
|
Traceless |
| x | y | z |
x |
0.780 |
0.000 |
0.000 |
y |
0.000 |
-0.646 |
0.000 |
z |
0.000 |
0.000 |
-0.134 |
|
Polar |
3z2-r2 | -0.268 |
x2-y2 | 0.951 |
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 |
11.773 |
0.000 |
0.000 |
y |
0.000 |
17.180 |
0.000 |
z |
0.000 |
0.000 |
13.196 |
<r2> (average value of r
2) Å
2
<r2> |
206.958 |
(<r2>)1/2 |
14.386 |