Vibrational Frequencies calculated at PBEPBE/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 |
A' |
3457 |
3426 |
17.87 |
132.45 |
0.30 |
0.47 |
2 |
A' |
2187 |
2168 |
107.06 |
102.37 |
0.27 |
0.43 |
3 |
A' |
2105 |
2086 |
120.14 |
168.46 |
0.08 |
0.15 |
4 |
A' |
1015 |
1005 |
111.49 |
14.27 |
0.64 |
0.78 |
5 |
A' |
944 |
935 |
133.85 |
19.27 |
0.74 |
0.85 |
6 |
A' |
888 |
880 |
53.80 |
38.15 |
0.75 |
0.86 |
7 |
A' |
773 |
766 |
105.95 |
7.92 |
0.08 |
0.14 |
8 |
A' |
706 |
699 |
77.40 |
7.22 |
0.66 |
0.80 |
9 |
A" |
2100 |
2081 |
205.36 |
71.68 |
0.75 |
0.86 |
10 |
A" |
855 |
847 |
57.54 |
36.96 |
0.75 |
0.86 |
11 |
A" |
703 |
697 |
73.67 |
14.57 |
0.75 |
0.86 |
12 |
A" |
303 |
300 |
135.39 |
4.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8018.0 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7945.1 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.622 |
|
|
|
2 |
O |
-0.629 |
|
|
|
3 |
H |
-0.099 |
|
|
|
4 |
H |
-0.128 |
|
|
|
5 |
H |
-0.128 |
|
|
|
6 |
H |
0.362 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.670 |
0.125 |
0.000 |
1.675 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.319 |
-3.350 |
0.000 |
y |
-3.350 |
-20.793 |
0.000 |
z |
0.000 |
0.000 |
-22.326 |
|
Traceless |
| x | y | z |
x |
1.241 |
-3.350 |
0.000 |
y |
-3.350 |
0.529 |
0.000 |
z |
0.000 |
0.000 |
-1.770 |
|
Polar |
3z2-r2 | -3.540 |
x2-y2 | 0.474 |
xy | -3.350 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.669 |
-0.187 |
0.000 |
y |
-0.187 |
4.022 |
0.000 |
z |
0.000 |
0.000 |
3.315 |
<r2> (average value of r
2) Å
2
<r2> |
41.412 |
(<r2>)1/2 |
6.435 |