Vibrational Frequencies calculated at B97D3/3-21G*
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 |
2214 |
2214 |
156.36 |
|
|
|
2 |
A1 |
2201 |
2201 |
6.49 |
|
|
|
3 |
A1 |
2181 |
2181 |
75.27 |
|
|
|
4 |
A1 |
926 |
926 |
60.38 |
|
|
|
5 |
A1 |
900 |
900 |
0.42 |
|
|
|
6 |
A1 |
865 |
865 |
182.57 |
|
|
|
7 |
A1 |
551 |
551 |
4.45 |
|
|
|
8 |
A1 |
392 |
392 |
0.52 |
|
|
|
9 |
A1 |
92 |
92 |
1.14 |
|
|
|
10 |
A2 |
2211 |
2211 |
0.00 |
|
|
|
11 |
A2 |
915 |
915 |
0.00 |
|
|
|
12 |
A2 |
691 |
691 |
0.00 |
|
|
|
13 |
A2 |
398 |
398 |
0.00 |
|
|
|
14 |
A2 |
85i |
85i |
0.00 |
|
|
|
15 |
B1 |
2217 |
2217 |
259.32 |
|
|
|
16 |
B1 |
2194 |
2194 |
21.11 |
|
|
|
17 |
B1 |
919 |
919 |
67.52 |
|
|
|
18 |
B1 |
575 |
575 |
8.66 |
|
|
|
19 |
B1 |
281 |
281 |
14.83 |
|
|
|
20 |
B1 |
48i |
48i |
0.04 |
|
|
|
21 |
B2 |
2212 |
2212 |
69.49 |
|
|
|
22 |
B2 |
2195 |
2195 |
123.96 |
|
|
|
23 |
B2 |
920 |
920 |
36.25 |
|
|
|
24 |
B2 |
849 |
849 |
300.93 |
|
|
|
25 |
B2 |
689 |
689 |
232.97 |
|
|
|
26 |
B2 |
463 |
463 |
4.11 |
|
|
|
27 |
B2 |
413 |
413 |
19.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14165.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14165.2 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 B97D3/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
-0.023 |
|
|
|
2 |
Si |
0.128 |
|
|
|
3 |
Si |
0.128 |
|
|
|
4 |
H |
-0.019 |
|
|
|
5 |
H |
-0.019 |
|
|
|
6 |
H |
-0.033 |
|
|
|
7 |
H |
-0.033 |
|
|
|
8 |
H |
-0.032 |
|
|
|
9 |
H |
-0.032 |
|
|
|
10 |
H |
-0.032 |
|
|
|
11 |
H |
-0.032 |
|
|
|
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 |
0.088 |
0.088 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.090 |
0.000 |
0.000 |
y |
0.000 |
-46.809 |
0.000 |
z |
0.000 |
0.000 |
-46.591 |
|
Traceless |
| x | y | z |
x |
0.610 |
0.000 |
0.000 |
y |
0.000 |
-0.468 |
0.000 |
z |
0.000 |
0.000 |
-0.142 |
|
Polar |
3z2-r2 | -0.283 |
x2-y2 | 0.719 |
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 |
9.104 |
0.000 |
0.000 |
y |
0.000 |
14.307 |
0.000 |
z |
0.000 |
0.000 |
10.664 |
<r2> (average value of r
2) Å
2
<r2> |
204.918 |
(<r2>)1/2 |
14.315 |