Vibrational Frequencies calculated at HSEh1PBE/6-311+G(3df,2p)
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 |
2214 |
2214 |
130.39 |
|
|
|
2 |
A1 |
2204 |
2204 |
8.37 |
|
|
|
3 |
A1 |
2184 |
2184 |
56.11 |
|
|
|
4 |
A1 |
943 |
943 |
62.91 |
|
|
|
5 |
A1 |
917 |
917 |
0.35 |
|
|
|
6 |
A1 |
878 |
878 |
170.32 |
|
|
|
7 |
A1 |
560 |
560 |
4.75 |
|
|
|
8 |
A1 |
387 |
387 |
0.52 |
|
|
|
9 |
A1 |
92 |
92 |
1.17 |
|
|
|
10 |
A2 |
2212 |
2212 |
0.00 |
|
|
|
11 |
A2 |
936 |
936 |
0.00 |
|
|
|
12 |
A2 |
702 |
702 |
0.00 |
|
|
|
13 |
A2 |
409 |
409 |
0.00 |
|
|
|
14 |
A2 |
75 |
75 |
0.00 |
|
|
|
15 |
B1 |
2217 |
2217 |
209.50 |
|
|
|
16 |
B1 |
2194 |
2194 |
18.28 |
|
|
|
17 |
B1 |
941 |
941 |
64.45 |
|
|
|
18 |
B1 |
588 |
588 |
8.63 |
|
|
|
19 |
B1 |
307 |
307 |
16.00 |
|
|
|
20 |
B1 |
94 |
94 |
0.06 |
|
|
|
21 |
B2 |
2212 |
2212 |
60.15 |
|
|
|
22 |
B2 |
2200 |
2200 |
96.53 |
|
|
|
23 |
B2 |
937 |
937 |
33.32 |
|
|
|
24 |
B2 |
865 |
865 |
291.71 |
|
|
|
25 |
B2 |
707 |
707 |
269.32 |
|
|
|
26 |
B2 |
462 |
462 |
5.10 |
|
|
|
27 |
B2 |
426 |
426 |
16.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14430.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14430.5 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.166 |
|
|
|
2 |
Si |
0.078 |
|
|
|
3 |
Si |
0.078 |
|
|
|
4 |
H |
-0.047 |
|
|
|
5 |
H |
-0.047 |
|
|
|
6 |
H |
-0.039 |
|
|
|
7 |
H |
-0.039 |
|
|
|
8 |
H |
-0.037 |
|
|
|
9 |
H |
-0.037 |
|
|
|
10 |
H |
-0.037 |
|
|
|
11 |
H |
-0.037 |
|
|
|
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 |
0.074 |
0.074 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.751 |
0.000 |
0.000 |
y |
0.000 |
-46.729 |
0.000 |
z |
0.000 |
0.000 |
-46.381 |
|
Traceless |
| x | y | z |
x |
0.804 |
0.000 |
0.000 |
y |
0.000 |
-0.663 |
0.000 |
z |
0.000 |
0.000 |
-0.141 |
|
Polar |
3z2-r2 | -0.282 |
x2-y2 | 0.978 |
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 |
11.539 |
0.000 |
0.000 |
y |
0.000 |
16.965 |
0.000 |
z |
0.000 |
0.000 |
12.981 |
<r2> (average value of r
2) Å
2
<r2> |
206.763 |
(<r2>)1/2 |
14.379 |