Vibrational Frequencies calculated at B1B95/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
2228 |
2139 |
0.00 |
|
|
|
2 |
A1g |
914 |
878 |
0.00 |
|
|
|
3 |
A1g |
432 |
414 |
0.00 |
|
|
|
4 |
A1u |
146 |
140 |
0.00 |
|
|
|
5 |
A2u |
2220 |
2131 |
110.92 |
|
|
|
6 |
A2u |
840 |
806 |
508.76 |
|
|
|
7 |
Eg |
2231 |
2142 |
0.00 |
|
|
|
7 |
Eg |
2231 |
2142 |
0.00 |
|
|
|
8 |
Eg |
936 |
898 |
0.00 |
|
|
|
8 |
Eg |
936 |
898 |
0.00 |
|
|
|
9 |
Eg |
632 |
607 |
0.00 |
|
|
|
9 |
Eg |
632 |
607 |
0.00 |
|
|
|
10 |
Eu |
2241 |
2151 |
190.03 |
|
|
|
10 |
Eu |
2241 |
2151 |
190.06 |
|
|
|
11 |
Eu |
949 |
911 |
83.48 |
|
|
|
11 |
Eu |
949 |
911 |
83.49 |
|
|
|
12 |
Eu |
381 |
366 |
24.14 |
|
|
|
12 |
Eu |
381 |
366 |
24.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10759.1 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10329.8 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.273 |
|
|
|
2 |
Si |
0.273 |
|
|
|
3 |
H |
-0.091 |
|
|
|
4 |
H |
-0.091 |
|
|
|
5 |
H |
-0.091 |
|
|
|
6 |
H |
-0.091 |
|
|
|
7 |
H |
-0.091 |
|
|
|
8 |
H |
-0.091 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.163 |
0.000 |
0.000 |
y |
0.000 |
-31.163 |
0.000 |
z |
0.000 |
0.000 |
-32.078 |
|
Traceless |
| x | y | z |
x |
0.457 |
0.000 |
0.000 |
y |
0.000 |
0.457 |
0.000 |
z |
0.000 |
0.000 |
-0.915 |
|
Polar |
3z2-r2 | -1.830 |
x2-y2 | 0.000 |
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 |
7.504 |
0.000 |
0.000 |
y |
0.000 |
7.504 |
0.000 |
z |
0.000 |
0.000 |
9.849 |
<r2> (average value of r
2) Å
2
<r2> |
86.591 |
(<r2>)1/2 |
9.305 |