Vibrational Frequencies calculated at B3PW91/6-311G**
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 |
2222 |
2140 |
147.18 |
|
|
|
2 |
A1 |
2211 |
2130 |
6.68 |
|
|
|
3 |
A1 |
2192 |
2111 |
62.86 |
|
|
|
4 |
A1 |
947 |
912 |
70.79 |
|
|
|
5 |
A1 |
922 |
888 |
0.88 |
|
|
|
6 |
A1 |
884 |
851 |
185.25 |
|
|
|
7 |
A1 |
566 |
545 |
7.00 |
|
|
|
8 |
A1 |
382 |
368 |
0.69 |
|
|
|
9 |
A1 |
97 |
93 |
1.48 |
|
|
|
10 |
A2 |
2220 |
2138 |
0.00 |
|
|
|
11 |
A2 |
939 |
904 |
0.00 |
|
|
|
12 |
A2 |
708 |
682 |
0.00 |
|
|
|
13 |
A2 |
422 |
407 |
0.00 |
|
|
|
14 |
A2 |
70 |
67 |
0.00 |
|
|
|
15 |
B1 |
2225 |
2143 |
231.46 |
|
|
|
16 |
B1 |
2201 |
2120 |
22.27 |
|
|
|
17 |
B1 |
944 |
909 |
72.69 |
|
|
|
18 |
B1 |
594 |
572 |
11.07 |
|
|
|
19 |
B1 |
316 |
304 |
21.03 |
|
|
|
20 |
B1 |
90 |
87 |
0.06 |
|
|
|
21 |
B2 |
2220 |
2138 |
58.31 |
|
|
|
22 |
B2 |
2207 |
2125 |
108.38 |
|
|
|
23 |
B2 |
941 |
906 |
34.10 |
|
|
|
24 |
B2 |
872 |
840 |
310.54 |
|
|
|
25 |
B2 |
716 |
690 |
295.11 |
|
|
|
26 |
B2 |
461 |
444 |
8.04 |
|
|
|
27 |
B2 |
437 |
421 |
16.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14501.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 13966.7 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.098 |
|
|
|
2 |
Si |
0.293 |
|
|
|
3 |
Si |
0.293 |
|
|
|
4 |
H |
-0.070 |
|
|
|
5 |
H |
-0.070 |
|
|
|
6 |
H |
-0.087 |
|
|
|
7 |
H |
-0.087 |
|
|
|
8 |
H |
-0.093 |
|
|
|
9 |
H |
-0.093 |
|
|
|
10 |
H |
-0.093 |
|
|
|
11 |
H |
-0.093 |
|
|
|
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 |
0.043 |
0.043 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.811 |
0.000 |
0.000 |
y |
0.000 |
-46.799 |
0.000 |
z |
0.000 |
0.000 |
-46.459 |
|
Traceless |
| x | y | z |
x |
0.818 |
0.000 |
0.000 |
y |
0.000 |
-0.664 |
0.000 |
z |
0.000 |
0.000 |
-0.154 |
|
Polar |
3z2-r2 | -0.308 |
x2-y2 | 0.988 |
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 |
10.826 |
0.000 |
0.000 |
y |
0.000 |
15.611 |
0.000 |
z |
0.000 |
0.000 |
11.975 |
<r2> (average value of r
2) Å
2
<r2> |
209.151 |
(<r2>)1/2 |
14.462 |