Vibrational Frequencies calculated at B3PW91/6-31+G**
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' |
3932 |
3776 |
90.34 |
|
|
|
2 |
A' |
2284 |
2193 |
123.70 |
|
|
|
3 |
A' |
2229 |
2140 |
113.34 |
|
|
|
4 |
A' |
994 |
954 |
221.63 |
|
|
|
5 |
A' |
968 |
930 |
110.25 |
|
|
|
6 |
A' |
886 |
851 |
19.86 |
|
|
|
7 |
A' |
827 |
794 |
193.09 |
|
|
|
8 |
A' |
670 |
643 |
74.07 |
|
|
|
9 |
A" |
2226 |
2137 |
210.47 |
|
|
|
10 |
A" |
949 |
912 |
73.19 |
|
|
|
11 |
A" |
713 |
685 |
72.34 |
|
|
|
12 |
A" |
205 |
197 |
133.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8442.5 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8105.7 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.607 |
|
|
|
2 |
O |
-0.651 |
|
|
|
3 |
H |
-0.095 |
|
|
|
4 |
H |
-0.113 |
|
|
|
5 |
H |
-0.113 |
|
|
|
6 |
H |
0.364 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.488 |
-0.214 |
0.000 |
1.504 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.955 |
-3.292 |
0.000 |
y |
-3.292 |
-20.581 |
0.000 |
z |
0.000 |
0.000 |
-21.993 |
|
Traceless |
| x | y | z |
x |
1.332 |
-3.292 |
0.000 |
y |
-3.292 |
0.393 |
0.000 |
z |
0.000 |
0.000 |
-1.725 |
|
Polar |
3z2-r2 | -3.449 |
x2-y2 | 0.626 |
xy | -3.292 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.168 |
0.015 |
0.000 |
y |
0.015 |
4.176 |
0.000 |
z |
0.000 |
0.000 |
4.102 |
<r2> (average value of r
2) Å
2
<r2> |
39.658 |
(<r2>)1/2 |
6.297 |