Vibrational Frequencies calculated at BLYP/6-31G*
| 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 |
2176 |
2159 |
204.38 |
|
|
|
| 2 |
A1 |
2162 |
2144 |
3.59 |
|
|
|
| 3 |
A1 |
2138 |
2121 |
80.69 |
|
|
|
| 4 |
A1 |
930 |
923 |
68.41 |
|
|
|
| 5 |
A1 |
908 |
900 |
3.08 |
|
|
|
| 6 |
A1 |
871 |
864 |
167.51 |
|
|
|
| 7 |
A1 |
552 |
547 |
6.31 |
|
|
|
| 8 |
A1 |
366 |
363 |
0.61 |
|
|
|
| 9 |
A1 |
97 |
96 |
1.23 |
|
|
|
| 10 |
A2 |
2176 |
2158 |
0.00 |
|
|
|
| 11 |
A2 |
920 |
912 |
0.00 |
|
|
|
| 12 |
A2 |
699 |
693 |
0.00 |
|
|
|
| 13 |
A2 |
416 |
413 |
0.00 |
|
|
|
| 14 |
A2 |
61 |
61 |
0.00 |
|
|
|
| 15 |
B1 |
2181 |
2164 |
309.11 |
|
|
|
| 16 |
B1 |
2150 |
2133 |
41.07 |
|
|
|
| 17 |
B1 |
924 |
917 |
68.78 |
|
|
|
| 18 |
B1 |
582 |
577 |
9.41 |
|
|
|
| 19 |
B1 |
310 |
307 |
16.45 |
|
|
|
| 20 |
B1 |
85 |
84 |
0.04 |
|
|
|
| 21 |
B2 |
2174 |
2157 |
59.35 |
|
|
|
| 22 |
B2 |
2157 |
2139 |
149.42 |
|
|
|
| 23 |
B2 |
923 |
915 |
28.89 |
|
|
|
| 24 |
B2 |
859 |
852 |
306.42 |
|
|
|
| 25 |
B2 |
712 |
706 |
320.82 |
|
|
|
| 26 |
B2 |
448 |
445 |
6.80 |
|
|
|
| 27 |
B2 |
428 |
424 |
10.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14201.5 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 14086.4 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 BLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.041 |
|
|
|
| 2 |
Si |
0.126 |
|
|
|
| 3 |
Si |
0.126 |
|
|
|
| 4 |
H |
-0.033 |
|
|
|
| 5 |
H |
-0.033 |
|
|
|
| 6 |
H |
-0.037 |
|
|
|
| 7 |
H |
-0.037 |
|
|
|
| 8 |
H |
-0.038 |
|
|
|
| 9 |
H |
-0.038 |
|
|
|
| 10 |
H |
-0.038 |
|
|
|
| 11 |
H |
-0.038 |
|
|
|
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 |
0.048 |
0.048 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.570 |
0.000 |
0.000 |
| y |
0.000 |
-46.893 |
0.000 |
| z |
0.000 |
0.000 |
-46.318 |
|
| Traceless |
| | x | y | z |
| x |
1.035 |
0.000 |
0.000 |
| y |
0.000 |
-0.949 |
0.000 |
| z |
0.000 |
0.000 |
-0.086 |
|
| Polar |
| 3z2-r2 | -0.173 |
| x2-y2 | 1.323 |
| 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 |
9.365 |
0.000 |
0.000 |
| y |
0.000 |
15.262 |
0.000 |
| z |
0.000 |
0.000 |
10.944 |
<r2> (average value of r
2) Å
2
| <r2> |
213.631 |
| (<r2>)1/2 |
14.616 |