Vibrational Frequencies calculated at mPW1PW91/6-311G**
| 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 |
2137 |
141.26 |
|
|
|
| 2 |
A1 |
2224 |
2128 |
8.80 |
|
|
|
| 3 |
A1 |
2205 |
2110 |
62.51 |
|
|
|
| 4 |
A1 |
951 |
910 |
70.77 |
|
|
|
| 5 |
A1 |
926 |
886 |
0.87 |
|
|
|
| 6 |
A1 |
887 |
849 |
187.92 |
|
|
|
| 7 |
A1 |
569 |
544 |
6.91 |
|
|
|
| 8 |
A1 |
386 |
370 |
0.69 |
|
|
|
| 9 |
A1 |
97 |
92 |
1.48 |
|
|
|
| 10 |
A2 |
2232 |
2135 |
0.00 |
|
|
|
| 11 |
A2 |
943 |
902 |
0.00 |
|
|
|
| 12 |
A2 |
711 |
680 |
0.00 |
|
|
|
| 13 |
A2 |
422 |
404 |
0.00 |
|
|
|
| 14 |
A2 |
69 |
66 |
0.00 |
|
|
|
| 15 |
B1 |
2237 |
2140 |
229.36 |
|
|
|
| 16 |
B1 |
2214 |
2119 |
20.76 |
|
|
|
| 17 |
B1 |
948 |
907 |
73.38 |
|
|
|
| 18 |
B1 |
597 |
571 |
11.06 |
|
|
|
| 19 |
B1 |
316 |
302 |
21.28 |
|
|
|
| 20 |
B1 |
90 |
86 |
0.06 |
|
|
|
| 21 |
B2 |
2233 |
2136 |
62.81 |
|
|
|
| 22 |
B2 |
2220 |
2124 |
101.25 |
|
|
|
| 23 |
B2 |
945 |
904 |
34.98 |
|
|
|
| 24 |
B2 |
875 |
837 |
308.98 |
|
|
|
| 25 |
B2 |
719 |
687 |
290.18 |
|
|
|
| 26 |
B2 |
465 |
445 |
7.29 |
|
|
|
| 27 |
B2 |
438 |
419 |
17.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14575.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13944.8 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 mPW1PW91/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.095 |
|
|
|
| 2 |
Si |
0.291 |
|
|
|
| 3 |
Si |
0.291 |
|
|
|
| 4 |
H |
-0.068 |
|
|
|
| 5 |
H |
-0.068 |
|
|
|
| 6 |
H |
-0.086 |
|
|
|
| 7 |
H |
-0.086 |
|
|
|
| 8 |
H |
-0.092 |
|
|
|
| 9 |
H |
-0.092 |
|
|
|
| 10 |
H |
-0.092 |
|
|
|
| 11 |
H |
-0.092 |
|
|
|
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 |
0.052 |
0.052 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.810 |
0.000 |
0.000 |
| y |
0.000 |
-46.772 |
0.000 |
| z |
0.000 |
0.000 |
-46.449 |
|
| Traceless |
| | x | y | z |
| x |
0.801 |
0.000 |
0.000 |
| y |
0.000 |
-0.642 |
0.000 |
| z |
0.000 |
0.000 |
-0.159 |
|
| Polar |
| 3z2-r2 | -0.317 |
| x2-y2 | 0.962 |
| 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 |
10.745 |
0.000 |
0.000 |
| y |
0.000 |
15.431 |
0.000 |
| z |
0.000 |
0.000 |
11.883 |
<r2> (average value of r
2) Å
2
| <r2> |
208.157 |
| (<r2>)1/2 |
14.428 |