Vibrational Frequencies calculated at TPSSh/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 |
2259 |
2166 |
207.63 |
|
|
|
| 2 |
A1 |
2251 |
2158 |
9.86 |
|
|
|
| 3 |
A1 |
2227 |
2135 |
83.43 |
|
|
|
| 4 |
A1 |
964 |
925 |
81.62 |
|
|
|
| 5 |
A1 |
939 |
900 |
0.58 |
|
|
|
| 6 |
A1 |
899 |
862 |
182.42 |
|
|
|
| 7 |
A1 |
569 |
545 |
6.93 |
|
|
|
| 8 |
A1 |
387 |
371 |
0.72 |
|
|
|
| 9 |
A1 |
96 |
92 |
1.37 |
|
|
|
| 10 |
A2 |
2257 |
2164 |
0.00 |
|
|
|
| 11 |
A2 |
952 |
913 |
0.00 |
|
|
|
| 12 |
A2 |
717 |
688 |
0.00 |
|
|
|
| 13 |
A2 |
418 |
401 |
0.00 |
|
|
|
| 14 |
A2 |
21 |
21 |
0.00 |
|
|
|
| 15 |
B1 |
2262 |
2169 |
327.18 |
|
|
|
| 16 |
B1 |
2236 |
2143 |
36.77 |
|
|
|
| 17 |
B1 |
957 |
917 |
78.78 |
|
|
|
| 18 |
B1 |
599 |
574 |
9.94 |
|
|
|
| 19 |
B1 |
310 |
297 |
19.03 |
|
|
|
| 20 |
B1 |
61 |
58 |
0.10 |
|
|
|
| 21 |
B2 |
2257 |
2164 |
81.30 |
|
|
|
| 22 |
B2 |
2245 |
2153 |
135.46 |
|
|
|
| 23 |
B2 |
958 |
918 |
31.28 |
|
|
|
| 24 |
B2 |
884 |
848 |
336.06 |
|
|
|
| 25 |
B2 |
726 |
696 |
302.72 |
|
|
|
| 26 |
B2 |
470 |
450 |
4.53 |
|
|
|
| 27 |
B2 |
436 |
418 |
19.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14678.6 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 14072.4 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.092 |
|
|
|
| 2 |
Si |
0.291 |
|
|
|
| 3 |
Si |
0.291 |
|
|
|
| 4 |
H |
-0.077 |
|
|
|
| 5 |
H |
-0.077 |
|
|
|
| 6 |
H |
-0.086 |
|
|
|
| 7 |
H |
-0.086 |
|
|
|
| 8 |
H |
-0.087 |
|
|
|
| 9 |
H |
-0.087 |
|
|
|
| 10 |
H |
-0.087 |
|
|
|
| 11 |
H |
-0.087 |
|
|
|
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 |
0.025 |
0.025 |
| 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 |
9.283 |
0.000 |
0.000 |
| y |
0.000 |
14.522 |
0.000 |
| z |
0.000 |
0.000 |
10.699 |
<r2> (average value of r
2) Å
2
| <r2> |
209.476 |
| (<r2>)1/2 |
14.473 |