Vibrational Frequencies calculated at B97D3/aug-cc-pVQZ
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 |
2167 |
2167 |
152.53 |
|
|
|
2 |
A1 |
2160 |
2160 |
6.42 |
|
|
|
3 |
A1 |
2136 |
2136 |
66.22 |
|
|
|
4 |
A1 |
932 |
932 |
64.70 |
|
|
|
5 |
A1 |
906 |
906 |
0.57 |
|
|
|
6 |
A1 |
869 |
869 |
175.46 |
|
|
|
7 |
A1 |
550 |
550 |
4.81 |
|
|
|
8 |
A1 |
374 |
374 |
0.49 |
|
|
|
9 |
A1 |
91 |
91 |
1.23 |
|
|
|
10 |
A2 |
2164 |
2164 |
0.00 |
|
|
|
11 |
A2 |
923 |
923 |
0.00 |
|
|
|
12 |
A2 |
688 |
688 |
0.00 |
|
|
|
13 |
A2 |
402 |
402 |
0.00 |
|
|
|
14 |
A2 |
5i |
5i |
0.00 |
|
|
|
15 |
B1 |
2170 |
2170 |
240.77 |
|
|
|
16 |
B1 |
2145 |
2145 |
24.91 |
|
|
|
17 |
B1 |
928 |
928 |
66.02 |
|
|
|
18 |
B1 |
578 |
578 |
8.68 |
|
|
|
19 |
B1 |
299 |
299 |
17.06 |
|
|
|
20 |
B1 |
67 |
67 |
0.03 |
|
|
|
21 |
B2 |
2165 |
2165 |
69.52 |
|
|
|
22 |
B2 |
2155 |
2155 |
113.10 |
|
|
|
23 |
B2 |
925 |
925 |
36.34 |
|
|
|
24 |
B2 |
855 |
855 |
301.01 |
|
|
|
25 |
B2 |
695 |
695 |
259.77 |
|
|
|
26 |
B2 |
447 |
447 |
7.40 |
|
|
|
27 |
B2 |
416 |
416 |
14.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14100.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14100.5 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 B97D3/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.465 |
|
|
|
2 |
Si |
0.454 |
|
|
|
3 |
Si |
0.454 |
|
|
|
4 |
H |
-0.209 |
|
|
|
5 |
H |
-0.209 |
|
|
|
6 |
H |
-0.198 |
|
|
|
7 |
H |
-0.198 |
|
|
|
8 |
H |
-0.140 |
|
|
|
9 |
H |
-0.140 |
|
|
|
10 |
H |
-0.140 |
|
|
|
11 |
H |
-0.140 |
|
|
|
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 |
0.099 |
0.099 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.035 |
0.000 |
0.000 |
y |
0.000 |
-47.036 |
0.000 |
z |
0.000 |
0.000 |
-46.687 |
|
Traceless |
| x | y | z |
x |
0.827 |
0.000 |
0.000 |
y |
0.000 |
-0.675 |
0.000 |
z |
0.000 |
0.000 |
-0.152 |
|
Polar |
3z2-r2 | -0.304 |
x2-y2 | 1.001 |
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 |
12.029 |
0.000 |
0.000 |
y |
0.000 |
17.739 |
0.000 |
z |
0.000 |
0.000 |
13.566 |
<r2> (average value of r
2) Å
2
<r2> |
207.670 |
(<r2>)1/2 |
14.411 |