Vibrational Frequencies calculated at HF/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 |
A' |
4224 |
3825 |
123.52 |
62.22 |
0.28 |
0.43 |
2 |
A' |
2357 |
2134 |
110.48 |
118.97 |
0.13 |
0.23 |
3 |
A' |
2318 |
2099 |
145.11 |
110.87 |
0.14 |
0.25 |
4 |
A' |
1087 |
984 |
235.28 |
4.41 |
0.73 |
0.84 |
5 |
A' |
1059 |
959 |
132.64 |
10.17 |
0.75 |
0.86 |
6 |
A' |
964 |
873 |
23.20 |
6.58 |
0.57 |
0.73 |
7 |
A' |
910 |
824 |
227.60 |
4.17 |
0.22 |
0.36 |
8 |
A' |
740 |
670 |
80.34 |
3.82 |
0.72 |
0.84 |
9 |
A" |
2301 |
2083 |
224.15 |
50.71 |
0.75 |
0.86 |
10 |
A" |
1037 |
939 |
107.67 |
11.46 |
0.75 |
0.86 |
11 |
A" |
783 |
709 |
93.88 |
6.49 |
0.75 |
0.86 |
12 |
A" |
205 |
186 |
115.70 |
1.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8992.0 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8142.3 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 HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.411 |
|
|
|
2 |
O |
-0.623 |
|
|
|
3 |
H |
-0.031 |
|
|
|
4 |
H |
-0.051 |
|
|
|
5 |
H |
-0.051 |
|
|
|
6 |
H |
0.345 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.361 |
0.173 |
0.000 |
1.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.852 |
-2.926 |
0.000 |
y |
-2.926 |
-20.026 |
0.000 |
z |
0.000 |
0.000 |
-21.661 |
|
Traceless |
| x | y | z |
x |
0.991 |
-2.926 |
0.000 |
y |
-2.926 |
0.730 |
0.000 |
z |
0.000 |
0.000 |
-1.722 |
|
Polar |
3z2-r2 | -3.444 |
x2-y2 | 0.174 |
xy | -2.926 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.724 |
-0.109 |
0.000 |
y |
-0.109 |
3.563 |
0.000 |
z |
0.000 |
0.000 |
3.568 |
<r2> (average value of r
2) Å
2
<r2> |
38.503 |
(<r2>)1/2 |
6.205 |