Vibrational Frequencies calculated at B1B95/3-21G*
| 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 |
2257 |
2155 |
140.96 |
|
|
|
| 2 |
A1 |
2245 |
2144 |
4.35 |
|
|
|
| 3 |
A1 |
2227 |
2127 |
63.56 |
|
|
|
| 4 |
A1 |
945 |
902 |
64.75 |
|
|
|
| 5 |
A1 |
918 |
876 |
0.05 |
|
|
|
| 6 |
A1 |
878 |
838 |
184.54 |
|
|
|
| 7 |
A1 |
563 |
538 |
5.29 |
|
|
|
| 8 |
A1 |
405 |
387 |
0.65 |
|
|
|
| 9 |
A1 |
94 |
90 |
1.32 |
|
|
|
| 10 |
A2 |
2255 |
2153 |
0.00 |
|
|
|
| 11 |
A2 |
934 |
892 |
0.00 |
|
|
|
| 12 |
A2 |
713 |
680 |
0.00 |
|
|
|
| 13 |
A2 |
410 |
391 |
0.00 |
|
|
|
| 14 |
A2 |
69i |
66i |
0.00 |
|
|
|
| 15 |
B1 |
2260 |
2158 |
221.30 |
|
|
|
| 16 |
B1 |
2239 |
2138 |
17.41 |
|
|
|
| 17 |
B1 |
938 |
896 |
70.35 |
|
|
|
| 18 |
B1 |
585 |
559 |
10.09 |
|
|
|
| 19 |
B1 |
287 |
274 |
15.84 |
|
|
|
| 20 |
B1 |
22i |
21i |
0.06 |
|
|
|
| 21 |
B2 |
2255 |
2153 |
52.79 |
|
|
|
| 22 |
B2 |
2240 |
2139 |
113.93 |
|
|
|
| 23 |
B2 |
939 |
897 |
35.36 |
|
|
|
| 24 |
B2 |
864 |
825 |
304.34 |
|
|
|
| 25 |
B2 |
706 |
674 |
253.11 |
|
|
|
| 26 |
B2 |
482 |
461 |
3.89 |
|
|
|
| 27 |
B2 |
426 |
407 |
20.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14486.9 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 13833.5 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 B1B95/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
-0.054 |
|
|
|
| 2 |
Si |
0.125 |
|
|
|
| 3 |
Si |
0.125 |
|
|
|
| 4 |
H |
-0.011 |
|
|
|
| 5 |
H |
-0.011 |
|
|
|
| 6 |
H |
-0.029 |
|
|
|
| 7 |
H |
-0.029 |
|
|
|
| 8 |
H |
-0.029 |
|
|
|
| 9 |
H |
-0.029 |
|
|
|
| 10 |
H |
-0.029 |
|
|
|
| 11 |
H |
-0.029 |
|
|
|
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 |
0.059 |
0.059 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.914 |
0.000 |
0.000 |
| y |
0.000 |
-46.688 |
0.000 |
| z |
0.000 |
0.000 |
-46.445 |
|
| Traceless |
| | x | y | z |
| x |
0.653 |
0.000 |
0.000 |
| y |
0.000 |
-0.509 |
0.000 |
| z |
0.000 |
0.000 |
-0.144 |
|
| Polar |
| 3z2-r2 | -0.288 |
| x2-y2 | 0.774 |
| 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 |
8.956 |
0.000 |
0.000 |
| y |
0.000 |
13.907 |
0.000 |
| z |
0.000 |
0.000 |
10.398 |
<r2> (average value of r
2) Å
2
| <r2> |
203.017 |
| (<r2>)1/2 |
14.248 |