Vibrational Frequencies calculated at BLYP/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' |
3717 |
3708 |
39.07 |
103.46 |
0.31 |
0.47 |
2 |
A' |
2209 |
2203 |
110.43 |
132.95 |
0.25 |
0.40 |
3 |
A' |
2144 |
2138 |
114.33 |
197.05 |
0.09 |
0.17 |
4 |
A' |
1007 |
1004 |
224.04 |
18.84 |
0.72 |
0.84 |
5 |
A' |
946 |
943 |
115.21 |
23.83 |
0.75 |
0.86 |
6 |
A' |
890 |
887 |
36.71 |
15.95 |
0.73 |
0.85 |
7 |
A' |
792 |
790 |
166.49 |
9.89 |
0.25 |
0.40 |
8 |
A' |
683 |
681 |
79.33 |
9.21 |
0.72 |
0.83 |
9 |
A" |
2137 |
2132 |
208.40 |
89.70 |
0.75 |
0.86 |
10 |
A" |
917 |
915 |
87.13 |
28.28 |
0.75 |
0.86 |
11 |
A" |
704 |
702 |
75.82 |
18.51 |
0.75 |
0.86 |
12 |
A" |
239 |
239 |
134.52 |
3.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8192.0 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 8171.5 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.633 |
|
|
|
2 |
O |
-0.725 |
|
|
|
3 |
H |
-0.084 |
|
|
|
4 |
H |
-0.114 |
|
|
|
5 |
H |
-0.114 |
|
|
|
6 |
H |
0.404 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.543 |
0.123 |
0.000 |
1.548 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.340 |
-3.322 |
0.000 |
y |
-3.322 |
-20.504 |
0.000 |
z |
0.000 |
0.000 |
-22.322 |
|
Traceless |
| x | y | z |
x |
1.073 |
-3.322 |
0.000 |
y |
-3.322 |
0.827 |
0.000 |
z |
0.000 |
0.000 |
-1.900 |
|
Polar |
3z2-r2 | -3.801 |
x2-y2 | 0.164 |
xy | -3.322 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.235 |
-0.060 |
0.000 |
y |
-0.060 |
4.061 |
0.000 |
z |
0.000 |
0.000 |
3.992 |
<r2> (average value of r
2) Å
2
<r2> |
40.139 |
(<r2>)1/2 |
6.336 |