Vibrational Frequencies calculated at B3PW91/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3906 |
3761 |
63.65 |
|
|
|
2 |
A' |
2265 |
2181 |
106.59 |
|
|
|
3 |
A' |
2208 |
2125 |
110.49 |
|
|
|
4 |
A' |
1022 |
984 |
235.46 |
|
|
|
5 |
A' |
968 |
932 |
118.51 |
|
|
|
6 |
A' |
907 |
873 |
13.49 |
|
|
|
7 |
A' |
822 |
791 |
212.79 |
|
|
|
8 |
A' |
690 |
664 |
89.03 |
|
|
|
9 |
A" |
2200 |
2118 |
199.41 |
|
|
|
10 |
A" |
940 |
905 |
92.32 |
|
|
|
11 |
A" |
724 |
697 |
87.21 |
|
|
|
12 |
A" |
223 |
215 |
147.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8437.9 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 8123.2 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.633 |
|
|
|
2 |
O |
-0.778 |
|
|
|
3 |
H |
-0.077 |
|
|
|
4 |
H |
-0.104 |
|
|
|
5 |
H |
-0.104 |
|
|
|
6 |
H |
0.431 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.558 |
0.094 |
0.000 |
1.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.986 |
-3.376 |
0.000 |
y |
-3.376 |
-20.113 |
0.000 |
z |
0.000 |
0.000 |
-21.914 |
|
Traceless |
| x | y | z |
x |
1.028 |
-3.376 |
0.000 |
y |
-3.376 |
0.837 |
0.000 |
z |
0.000 |
0.000 |
-1.865 |
|
Polar |
3z2-r2 | -3.729 |
x2-y2 | 0.128 |
xy | -3.376 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.050 |
-0.055 |
0.000 |
y |
-0.055 |
3.799 |
0.000 |
z |
0.000 |
0.000 |
3.823 |
<r2> (average value of r
2) Å
2
<r2> |
39.398 |
(<r2>)1/2 |
6.277 |