Vibrational Frequencies calculated at wB97X-D/CEP-121G
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 |
2238 |
2238 |
214.25 |
|
|
|
2 |
A1 |
2215 |
2215 |
2.47 |
|
|
|
3 |
A1 |
2203 |
2203 |
118.60 |
|
|
|
4 |
A1 |
954 |
954 |
85.25 |
|
|
|
5 |
A1 |
939 |
939 |
0.47 |
|
|
|
6 |
A1 |
878 |
878 |
159.35 |
|
|
|
7 |
A1 |
585 |
585 |
8.82 |
|
|
|
8 |
A1 |
385 |
385 |
0.44 |
|
|
|
9 |
A1 |
109 |
109 |
1.19 |
|
|
|
10 |
A2 |
2230 |
2230 |
0.00 |
|
|
|
11 |
A2 |
942 |
942 |
0.00 |
|
|
|
12 |
A2 |
723 |
723 |
0.00 |
|
|
|
13 |
A2 |
466 |
466 |
0.00 |
|
|
|
14 |
A2 |
207 |
207 |
0.00 |
|
|
|
15 |
B1 |
2237 |
2237 |
409.99 |
|
|
|
16 |
B1 |
2218 |
2218 |
15.83 |
|
|
|
17 |
B1 |
946 |
946 |
71.22 |
|
|
|
18 |
B1 |
615 |
615 |
9.53 |
|
|
|
19 |
B1 |
391 |
391 |
24.81 |
|
|
|
20 |
B1 |
204 |
204 |
0.01 |
|
|
|
21 |
B2 |
2235 |
2235 |
112.34 |
|
|
|
22 |
B2 |
2207 |
2207 |
130.12 |
|
|
|
23 |
B2 |
947 |
947 |
32.87 |
|
|
|
24 |
B2 |
864 |
864 |
271.17 |
|
|
|
25 |
B2 |
727 |
727 |
281.29 |
|
|
|
26 |
B2 |
487 |
487 |
21.56 |
|
|
|
27 |
B2 |
458 |
458 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14804.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14804.6 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 wB97X-D/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.089 |
|
|
|
2 |
Si |
0.258 |
|
|
|
3 |
Si |
0.258 |
|
|
|
4 |
H |
-0.067 |
|
|
|
5 |
H |
-0.067 |
|
|
|
6 |
H |
-0.077 |
|
|
|
7 |
H |
-0.077 |
|
|
|
8 |
H |
-0.079 |
|
|
|
9 |
H |
-0.079 |
|
|
|
10 |
H |
-0.079 |
|
|
|
11 |
H |
-0.079 |
|
|
|
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 |
0.068 |
0.068 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.871 |
0.000 |
0.000 |
y |
0.000 |
-43.820 |
0.000 |
z |
0.000 |
0.000 |
-43.496 |
|
Traceless |
| x | y | z |
x |
0.788 |
0.000 |
0.000 |
y |
0.000 |
-0.637 |
0.000 |
z |
0.000 |
0.000 |
-0.150 |
|
Polar |
3z2-r2 | -0.301 |
x2-y2 | 0.950 |
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 |
10.267 |
0.000 |
0.000 |
y |
0.000 |
14.421 |
0.000 |
z |
0.000 |
0.000 |
11.248 |
<r2> (average value of r
2) Å
2
<r2> |
122.151 |
(<r2>)1/2 |
11.052 |