Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
| 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 |
2159 |
2148 |
147.12 |
|
|
|
| 2 |
A1 |
2148 |
2136 |
1.74 |
|
|
|
| 3 |
A1 |
2125 |
2113 |
59.78 |
|
|
|
| 4 |
A1 |
931 |
926 |
62.76 |
|
|
|
| 5 |
A1 |
908 |
903 |
0.72 |
|
|
|
| 6 |
A1 |
870 |
865 |
155.79 |
|
|
|
| 7 |
A1 |
548 |
545 |
4.31 |
|
|
|
| 8 |
A1 |
361 |
359 |
0.37 |
|
|
|
| 9 |
A1 |
95 |
94 |
1.03 |
|
|
|
| 10 |
A2 |
2159 |
2148 |
0.00 |
|
|
|
| 11 |
A2 |
922 |
917 |
0.00 |
|
|
|
| 12 |
A2 |
691 |
687 |
0.00 |
|
|
|
| 13 |
A2 |
410 |
408 |
0.00 |
|
|
|
| 14 |
A2 |
68 |
67 |
0.00 |
|
|
|
| 15 |
B1 |
2164 |
2152 |
214.81 |
|
|
|
| 16 |
B1 |
2135 |
2123 |
29.79 |
|
|
|
| 17 |
B1 |
927 |
921 |
60.59 |
|
|
|
| 18 |
B1 |
578 |
575 |
7.73 |
|
|
|
| 19 |
B1 |
308 |
306 |
13.00 |
|
|
|
| 20 |
B1 |
88 |
87 |
0.03 |
|
|
|
| 21 |
B2 |
2158 |
2146 |
39.06 |
|
|
|
| 22 |
B2 |
2144 |
2132 |
119.92 |
|
|
|
| 23 |
B2 |
924 |
919 |
27.79 |
|
|
|
| 24 |
B2 |
856 |
851 |
294.30 |
|
|
|
| 25 |
B2 |
702 |
698 |
288.02 |
|
|
|
| 26 |
B2 |
441 |
438 |
7.61 |
|
|
|
| 27 |
B2 |
420 |
418 |
7.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14117.9 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 14040.3 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(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
-0.062 |
|
|
|
| 2 |
Si |
-0.091 |
|
|
|
| 3 |
Si |
-0.091 |
|
|
|
| 4 |
H |
0.031 |
|
|
|
| 5 |
H |
0.031 |
|
|
|
| 6 |
H |
0.029 |
|
|
|
| 7 |
H |
0.029 |
|
|
|
| 8 |
H |
0.031 |
|
|
|
| 9 |
H |
0.031 |
|
|
|
| 10 |
H |
0.031 |
|
|
|
| 11 |
H |
0.031 |
|
|
|
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 |
0.071 |
0.071 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.383 |
0.000 |
0.000 |
| y |
0.000 |
-46.702 |
0.000 |
| z |
0.000 |
0.000 |
-46.073 |
|
| Traceless |
| | x | y | z |
| x |
1.005 |
0.000 |
0.000 |
| y |
0.000 |
-0.974 |
0.000 |
| z |
0.000 |
0.000 |
-0.031 |
|
| Polar |
| 3z2-r2 | -0.062 |
| x2-y2 | 1.319 |
| 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 |
10.034 |
0.000 |
0.000 |
| y |
0.000 |
16.106 |
0.000 |
| z |
0.000 |
0.000 |
11.619 |
<r2> (average value of r
2) Å
2
| <r2> |
212.676 |
| (<r2>)1/2 |
14.583 |