Vibrational Frequencies calculated at HF/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' |
3992 |
3603 |
105.43 |
101.68 |
0.33 |
0.49 |
2 |
A' |
2438 |
2200 |
135.58 |
111.08 |
0.14 |
0.24 |
3 |
A' |
2390 |
2158 |
175.28 |
104.89 |
0.15 |
0.27 |
4 |
A' |
1157 |
1044 |
370.71 |
15.15 |
0.68 |
0.81 |
5 |
A' |
1061 |
958 |
174.21 |
23.49 |
0.75 |
0.86 |
6 |
A' |
1007 |
909 |
5.26 |
9.65 |
0.58 |
0.74 |
7 |
A' |
845 |
763 |
160.78 |
7.91 |
0.51 |
0.67 |
8 |
A' |
690 |
623 |
246.84 |
5.70 |
0.61 |
0.76 |
9 |
A" |
2371 |
2140 |
270.42 |
50.37 |
0.75 |
0.86 |
10 |
A" |
1033 |
933 |
159.77 |
24.79 |
0.75 |
0.86 |
11 |
A" |
823 |
743 |
139.98 |
9.08 |
0.75 |
0.86 |
12 |
A" |
229 |
207 |
184.16 |
3.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9018.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 8139.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.887 |
|
|
|
2 |
O |
-0.772 |
|
|
|
3 |
H |
-0.162 |
|
|
|
4 |
H |
-0.184 |
|
|
|
5 |
H |
-0.184 |
|
|
|
6 |
H |
0.414 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.613 |
0.525 |
0.000 |
1.696 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.382 |
-3.373 |
0.000 |
y |
-3.373 |
-19.413 |
0.000 |
z |
0.000 |
0.000 |
-21.848 |
|
Traceless |
| x | y | z |
x |
0.248 |
-3.373 |
0.000 |
y |
-3.373 |
1.703 |
0.000 |
z |
0.000 |
0.000 |
-1.950 |
|
Polar |
3z2-r2 | -3.900 |
x2-y2 | -0.970 |
xy | -3.373 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.034 |
-0.219 |
0.000 |
y |
-0.219 |
3.029 |
0.000 |
z |
0.000 |
0.000 |
2.766 |
<r2> (average value of r
2) Å
2
<r2> |
38.951 |
(<r2>)1/2 |
6.241 |