Vibrational Frequencies calculated at PBE1PBE/STO-3G
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' |
3815 |
3365 |
38.43 |
47.93 |
0.30 |
0.46 |
2 |
A' |
2736 |
2413 |
18.29 |
38.73 |
0.59 |
0.74 |
3 |
A' |
2641 |
2330 |
23.41 |
66.88 |
0.06 |
0.10 |
4 |
A' |
1286 |
1134 |
16.60 |
9.58 |
0.70 |
0.82 |
5 |
A' |
1143 |
1009 |
110.64 |
20.38 |
0.75 |
0.86 |
6 |
A' |
1103 |
973 |
193.51 |
11.38 |
0.74 |
0.85 |
7 |
A' |
861 |
760 |
5.41 |
6.07 |
0.31 |
0.48 |
8 |
A' |
731 |
645 |
67.58 |
3.68 |
0.71 |
0.83 |
9 |
A" |
2680 |
2364 |
45.33 |
41.21 |
0.75 |
0.86 |
10 |
A" |
1106 |
975 |
62.15 |
20.38 |
0.75 |
0.86 |
11 |
A" |
742 |
654 |
66.76 |
7.96 |
0.75 |
0.86 |
12 |
A" |
292 |
258 |
61.29 |
7.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9568.2 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 8440.1 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 PBE1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.608 |
|
|
|
2 |
O |
-0.379 |
|
|
|
3 |
H |
-0.121 |
|
|
|
4 |
H |
-0.131 |
|
|
|
5 |
H |
-0.131 |
|
|
|
6 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.140 |
-0.492 |
0.000 |
1.242 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.606 |
-1.864 |
0.000 |
y |
-1.864 |
-19.750 |
0.000 |
z |
0.000 |
0.000 |
-18.973 |
|
Traceless |
| x | y | z |
x |
1.756 |
-1.864 |
0.000 |
y |
-1.864 |
-1.461 |
0.000 |
z |
0.000 |
0.000 |
-0.295 |
|
Polar |
3z2-r2 | -0.589 |
x2-y2 | 2.145 |
xy | -1.864 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.938 |
-0.238 |
0.000 |
y |
-0.238 |
2.168 |
0.000 |
z |
0.000 |
0.000 |
1.444 |
<r2> (average value of r
2) Å
2
<r2> |
38.584 |
(<r2>)1/2 |
6.212 |