Vibrational Frequencies calculated at HSEh1PBE/3-21G
| 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 |
2193 |
2112 |
129.33 |
|
|
|
| 2 |
A1 |
2174 |
2094 |
8.60 |
|
|
|
| 3 |
A1 |
2160 |
2081 |
74.08 |
|
|
|
| 4 |
A1 |
929 |
895 |
55.32 |
|
|
|
| 5 |
A1 |
894 |
862 |
13.05 |
|
|
|
| 6 |
A1 |
842 |
811 |
157.27 |
|
|
|
| 7 |
A1 |
551 |
531 |
6.49 |
|
|
|
| 8 |
A1 |
375 |
361 |
0.23 |
|
|
|
| 9 |
A1 |
101 |
97 |
1.17 |
|
|
|
| 10 |
A2 |
2188 |
2108 |
0.00 |
|
|
|
| 11 |
A2 |
919 |
885 |
0.00 |
|
|
|
| 12 |
A2 |
705 |
679 |
0.00 |
|
|
|
| 13 |
A2 |
423 |
407 |
0.00 |
|
|
|
| 14 |
A2 |
18i |
18i |
0.00 |
|
|
|
| 15 |
B1 |
2195 |
2114 |
236.62 |
|
|
|
| 16 |
B1 |
2177 |
2097 |
4.87 |
|
|
|
| 17 |
B1 |
924 |
890 |
62.82 |
|
|
|
| 18 |
B1 |
572 |
551 |
9.39 |
|
|
|
| 19 |
B1 |
290 |
279 |
14.91 |
|
|
|
| 20 |
B1 |
53 |
51 |
0.02 |
|
|
|
| 21 |
B2 |
2191 |
2110 |
73.25 |
|
|
|
| 22 |
B2 |
2168 |
2089 |
105.12 |
|
|
|
| 23 |
B2 |
925 |
891 |
35.38 |
|
|
|
| 24 |
B2 |
826 |
796 |
264.60 |
|
|
|
| 25 |
B2 |
682 |
657 |
217.57 |
|
|
|
| 26 |
B2 |
451 |
434 |
11.35 |
|
|
|
| 27 |
B2 |
424 |
408 |
10.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14155.3 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 13635.8 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.004 |
|
|
|
| 2 |
Si |
0.261 |
|
|
|
| 3 |
Si |
0.261 |
|
|
|
| 4 |
H |
-0.051 |
|
|
|
| 5 |
H |
-0.051 |
|
|
|
| 6 |
H |
-0.071 |
|
|
|
| 7 |
H |
-0.071 |
|
|
|
| 8 |
H |
-0.070 |
|
|
|
| 9 |
H |
-0.070 |
|
|
|
| 10 |
H |
-0.070 |
|
|
|
| 11 |
H |
-0.070 |
|
|
|
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 |
0.054 |
0.054 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-47.546 |
0.000 |
0.000 |
| y |
0.000 |
-47.851 |
0.000 |
| z |
0.000 |
0.000 |
-47.924 |
|
| Traceless |
| | x | y | z |
| x |
0.342 |
0.000 |
0.000 |
| y |
0.000 |
-0.116 |
0.000 |
| z |
0.000 |
0.000 |
-0.226 |
|
| Polar |
| 3z2-r2 | -0.452 |
| x2-y2 | 0.306 |
| 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 |
9.324 |
0.000 |
0.000 |
| y |
0.000 |
14.447 |
0.000 |
| z |
0.000 |
0.000 |
10.877 |
<r2> (average value of r
2) Å
2
| <r2> |
207.896 |
| (<r2>)1/2 |
14.419 |