Vibrational Frequencies calculated at HSEh1PBE/cc-pCVDZ
| 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 |
2201 |
2201 |
132.42 |
|
|
|
| 2 |
A1 |
2188 |
2188 |
7.39 |
|
|
|
| 3 |
A1 |
2172 |
2172 |
60.38 |
|
|
|
| 4 |
A1 |
937 |
937 |
64.33 |
|
|
|
| 5 |
A1 |
910 |
910 |
0.05 |
|
|
|
| 6 |
A1 |
869 |
869 |
162.58 |
|
|
|
| 7 |
A1 |
556 |
556 |
4.51 |
|
|
|
| 8 |
A1 |
384 |
384 |
0.43 |
|
|
|
| 9 |
A1 |
93 |
93 |
1.17 |
|
|
|
| 10 |
A2 |
2200 |
2200 |
0.00 |
|
|
|
| 11 |
A2 |
928 |
928 |
0.00 |
|
|
|
| 12 |
A2 |
699 |
699 |
0.00 |
|
|
|
| 13 |
A2 |
406 |
406 |
0.00 |
|
|
|
| 14 |
A2 |
63 |
63 |
0.00 |
|
|
|
| 15 |
B1 |
2205 |
2205 |
213.17 |
|
|
|
| 16 |
B1 |
2183 |
2183 |
14.75 |
|
|
|
| 17 |
B1 |
934 |
934 |
61.83 |
|
|
|
| 18 |
B1 |
584 |
584 |
8.14 |
|
|
|
| 19 |
B1 |
301 |
301 |
15.27 |
|
|
|
| 20 |
B1 |
83 |
83 |
0.03 |
|
|
|
| 21 |
B2 |
2200 |
2200 |
55.53 |
|
|
|
| 22 |
B2 |
2184 |
2184 |
105.85 |
|
|
|
| 23 |
B2 |
930 |
930 |
32.43 |
|
|
|
| 24 |
B2 |
855 |
855 |
277.97 |
|
|
|
| 25 |
B2 |
701 |
701 |
258.04 |
|
|
|
| 26 |
B2 |
460 |
460 |
4.02 |
|
|
|
| 27 |
B2 |
423 |
423 |
15.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14322.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14322.8 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 HSEh1PBE/cc-pCVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.002 |
|
|
|
| 2 |
Si |
0.100 |
|
|
|
| 3 |
Si |
0.100 |
|
|
|
| 4 |
H |
-0.018 |
|
|
|
| 5 |
H |
-0.018 |
|
|
|
| 6 |
H |
-0.024 |
|
|
|
| 7 |
H |
-0.024 |
|
|
|
| 8 |
H |
-0.029 |
|
|
|
| 9 |
H |
-0.029 |
|
|
|
| 10 |
H |
-0.029 |
|
|
|
| 11 |
H |
-0.029 |
|
|
|
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 |
0.058 |
0.058 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.876 |
0.000 |
0.000 |
| y |
0.000 |
-46.838 |
0.000 |
| z |
0.000 |
0.000 |
-46.535 |
|
| Traceless |
| | x | y | z |
| x |
0.810 |
0.000 |
0.000 |
| y |
0.000 |
-0.632 |
0.000 |
| z |
0.000 |
0.000 |
-0.178 |
|
| Polar |
| 3z2-r2 | -0.355 |
| 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 |
10.827 |
0.000 |
0.000 |
| y |
0.000 |
15.790 |
0.000 |
| z |
0.000 |
0.000 |
12.069 |
<r2> (average value of r
2) Å
2
| <r2> |
208.511 |
| (<r2>)1/2 |
14.440 |