Vibrational Frequencies calculated at PBEPBE/6-31G**
| 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 |
3083 |
3041 |
10.78 |
|
|
|
| 2 |
A1 |
2992 |
2951 |
3.32 |
|
|
|
| 3 |
A1 |
2146 |
2116 |
122.49 |
|
|
|
| 4 |
A1 |
1433 |
1413 |
1.99 |
|
|
|
| 5 |
A1 |
1263 |
1246 |
9.69 |
|
|
|
| 6 |
A1 |
927 |
914 |
91.00 |
|
|
|
| 7 |
A1 |
852 |
840 |
35.83 |
|
|
|
| 8 |
A1 |
634 |
626 |
3.17 |
|
|
|
| 9 |
A1 |
196 |
193 |
0.18 |
|
|
|
| 10 |
A2 |
3080 |
3037 |
0.00 |
|
|
|
| 11 |
A2 |
1423 |
1403 |
0.00 |
|
|
|
| 12 |
A2 |
872 |
860 |
0.00 |
|
|
|
| 13 |
A2 |
568 |
560 |
0.00 |
|
|
|
| 14 |
A2 |
151 |
149 |
0.00 |
|
|
|
| 15 |
B1 |
3081 |
3039 |
18.06 |
|
|
|
| 16 |
B1 |
2148 |
2119 |
172.01 |
|
|
|
| 17 |
B1 |
1437 |
1417 |
7.69 |
|
|
|
| 18 |
B1 |
870 |
858 |
77.83 |
|
|
|
| 19 |
B1 |
445 |
438 |
6.77 |
|
|
|
| 20 |
B1 |
166 |
164 |
0.01 |
|
|
|
| 21 |
B2 |
3084 |
3041 |
4.85 |
|
|
|
| 22 |
B2 |
2992 |
2951 |
5.21 |
|
|
|
| 23 |
B2 |
1426 |
1406 |
1.64 |
|
|
|
| 24 |
B2 |
1256 |
1239 |
24.06 |
|
|
|
| 25 |
B2 |
898 |
885 |
212.97 |
|
|
|
| 26 |
B2 |
706 |
696 |
11.38 |
|
|
|
| 27 |
B2 |
628 |
619 |
8.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19377.1 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 19111.6 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.442 |
|
|
|
| 2 |
H |
-0.079 |
|
|
|
| 3 |
H |
-0.079 |
|
|
|
| 4 |
C |
-0.568 |
|
|
|
| 5 |
C |
-0.568 |
|
|
|
| 6 |
H |
0.146 |
|
|
|
| 7 |
H |
0.146 |
|
|
|
| 8 |
H |
0.140 |
|
|
|
| 9 |
H |
0.140 |
|
|
|
| 10 |
H |
0.140 |
|
|
|
| 11 |
H |
0.140 |
|
|
|
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 |
-0.877 |
0.877 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.193 |
0.000 |
0.000 |
| y |
0.000 |
-27.690 |
0.000 |
| z |
0.000 |
0.000 |
-29.595 |
|
| Traceless |
| | x | y | z |
| x |
-0.551 |
0.000 |
0.000 |
| y |
0.000 |
1.704 |
0.000 |
| z |
0.000 |
0.000 |
-1.153 |
|
| Polar |
| 3z2-r2 | -2.307 |
| x2-y2 | -1.504 |
| 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 |
6.199 |
0.000 |
0.000 |
| y |
0.000 |
7.448 |
0.000 |
| z |
0.000 |
0.000 |
6.724 |
<r2> (average value of r
2) Å
2
| <r2> |
93.177 |
| (<r2>)1/2 |
9.653 |