Vibrational Frequencies calculated at TPSSh/cc-pV(T+d)Z
| 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 |
2231 |
2231 |
145.51 |
|
|
|
| 2 |
A1 |
2225 |
2225 |
5.16 |
|
|
|
| 3 |
A1 |
2202 |
2202 |
59.06 |
|
|
|
| 4 |
A1 |
960 |
960 |
72.95 |
|
|
|
| 5 |
A1 |
935 |
935 |
0.87 |
|
|
|
| 6 |
A1 |
896 |
896 |
175.01 |
|
|
|
| 7 |
A1 |
564 |
564 |
5.22 |
|
|
|
| 8 |
A1 |
382 |
382 |
0.50 |
|
|
|
| 9 |
A1 |
94 |
94 |
1.21 |
|
|
|
| 10 |
A2 |
2230 |
2230 |
0.00 |
|
|
|
| 11 |
A2 |
949 |
949 |
0.00 |
|
|
|
| 12 |
A2 |
708 |
708 |
0.00 |
|
|
|
| 13 |
A2 |
411 |
411 |
0.00 |
|
|
|
| 14 |
A2 |
49 |
49 |
0.00 |
|
|
|
| 15 |
B1 |
2234 |
2234 |
218.22 |
|
|
|
| 16 |
B1 |
2209 |
2209 |
25.29 |
|
|
|
| 17 |
B1 |
953 |
953 |
70.73 |
|
|
|
| 18 |
B1 |
594 |
594 |
8.81 |
|
|
|
| 19 |
B1 |
307 |
307 |
16.89 |
|
|
|
| 20 |
B1 |
72 |
72 |
0.08 |
|
|
|
| 21 |
B2 |
2230 |
2230 |
56.27 |
|
|
|
| 22 |
B2 |
2221 |
2221 |
107.75 |
|
|
|
| 23 |
B2 |
953 |
953 |
31.06 |
|
|
|
| 24 |
B2 |
882 |
882 |
327.10 |
|
|
|
| 25 |
B2 |
717 |
717 |
277.38 |
|
|
|
| 26 |
B2 |
460 |
460 |
5.67 |
|
|
|
| 27 |
B2 |
428 |
428 |
17.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14546.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14546.4 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/cc-pV(T+d)Z
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.136 |
|
|
|
| 2 |
Si |
0.222 |
|
|
|
| 3 |
Si |
0.222 |
|
|
|
| 4 |
H |
-0.076 |
|
|
|
| 5 |
H |
-0.076 |
|
|
|
| 6 |
H |
-0.071 |
|
|
|
| 7 |
H |
-0.071 |
|
|
|
| 8 |
H |
-0.072 |
|
|
|
| 9 |
H |
-0.072 |
|
|
|
| 10 |
H |
-0.072 |
|
|
|
| 11 |
H |
-0.072 |
|
|
|
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 |
0.057 |
0.057 |
| 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 |
11.109 |
0.000 |
0.000 |
| y |
0.000 |
16.382 |
0.000 |
| z |
0.000 |
0.000 |
12.429 |
<r2> (average value of r
2) Å
2
| <r2> |
208.663 |
| (<r2>)1/2 |
14.445 |