Vibrational Frequencies calculated at PBEPBE/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 |
3058 |
3030 |
11.58 |
|
|
|
| 2 |
A1 |
2974 |
2947 |
4.59 |
|
|
|
| 3 |
A1 |
2139 |
2120 |
110.78 |
|
|
|
| 4 |
A1 |
1419 |
1406 |
3.77 |
|
|
|
| 5 |
A1 |
1250 |
1239 |
10.98 |
|
|
|
| 6 |
A1 |
925 |
917 |
91.18 |
|
|
|
| 7 |
A1 |
844 |
836 |
34.45 |
|
|
|
| 8 |
A1 |
636 |
630 |
3.96 |
|
|
|
| 9 |
A1 |
199 |
197 |
0.58 |
|
|
|
| 10 |
A2 |
3054 |
3026 |
0.00 |
|
|
|
| 11 |
A2 |
1410 |
1398 |
0.00 |
|
|
|
| 12 |
A2 |
867 |
859 |
0.00 |
|
|
|
| 13 |
A2 |
568 |
563 |
0.00 |
|
|
|
| 14 |
A2 |
150 |
148 |
0.00 |
|
|
|
| 15 |
B1 |
3055 |
3027 |
20.10 |
|
|
|
| 16 |
B1 |
2140 |
2121 |
146.83 |
|
|
|
| 17 |
B1 |
1424 |
1411 |
11.05 |
|
|
|
| 18 |
B1 |
862 |
855 |
72.72 |
|
|
|
| 19 |
B1 |
447 |
443 |
9.67 |
|
|
|
| 20 |
B1 |
166 |
165 |
0.00 |
|
|
|
| 21 |
B2 |
3058 |
3030 |
6.27 |
|
|
|
| 22 |
B2 |
2975 |
2948 |
7.04 |
|
|
|
| 23 |
B2 |
1412 |
1399 |
2.46 |
|
|
|
| 24 |
B2 |
1242 |
1231 |
28.63 |
|
|
|
| 25 |
B2 |
891 |
883 |
218.18 |
|
|
|
| 26 |
B2 |
706 |
700 |
13.83 |
|
|
|
| 27 |
B2 |
628 |
622 |
12.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19249.8 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 19074.6 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 PBEPBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.623 |
|
|
|
| 2 |
H |
-0.106 |
|
|
|
| 3 |
H |
-0.106 |
|
|
|
| 4 |
C |
-0.641 |
|
|
|
| 5 |
C |
-0.641 |
|
|
|
| 6 |
H |
0.149 |
|
|
|
| 7 |
H |
0.149 |
|
|
|
| 8 |
H |
0.144 |
|
|
|
| 9 |
H |
0.144 |
|
|
|
| 10 |
H |
0.144 |
|
|
|
| 11 |
H |
0.144 |
|
|
|
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 |
-0.794 |
0.794 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.788 |
0.000 |
0.000 |
| y |
0.000 |
-28.733 |
0.000 |
| z |
0.000 |
0.000 |
-30.327 |
|
| Traceless |
| | x | y | z |
| x |
-0.258 |
0.000 |
0.000 |
| y |
0.000 |
1.325 |
0.000 |
| z |
0.000 |
0.000 |
-1.067 |
|
| Polar |
| 3z2-r2 | -2.134 |
| x2-y2 | -1.055 |
| 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 |
6.993 |
0.000 |
0.000 |
| y |
0.000 |
8.163 |
0.000 |
| z |
0.000 |
0.000 |
7.515 |
<r2> (average value of r
2) Å
2
| <r2> |
93.353 |
| (<r2>)1/2 |
9.662 |