Vibrational Frequencies calculated at wB97X-D/CEP-121G*
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' |
3921 |
3921 |
55.57 |
88.30 |
0.29 |
0.45 |
2 |
A' |
2276 |
2276 |
139.23 |
117.62 |
0.32 |
0.49 |
3 |
A' |
2223 |
2223 |
110.44 |
214.68 |
0.08 |
0.15 |
4 |
A' |
992 |
992 |
198.62 |
16.27 |
0.72 |
0.84 |
5 |
A' |
962 |
962 |
112.46 |
15.91 |
0.75 |
0.86 |
6 |
A' |
894 |
894 |
71.55 |
11.68 |
0.75 |
0.86 |
7 |
A' |
848 |
848 |
162.47 |
8.84 |
0.22 |
0.36 |
8 |
A' |
672 |
672 |
76.26 |
7.26 |
0.72 |
0.84 |
9 |
A" |
2222 |
2222 |
229.07 |
88.24 |
0.75 |
0.86 |
10 |
A" |
938 |
938 |
89.38 |
20.97 |
0.75 |
0.86 |
11 |
A" |
717 |
717 |
76.97 |
15.12 |
0.75 |
0.86 |
12 |
A" |
183 |
183 |
130.67 |
2.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8424.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8424.1 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 wB97X-D/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.422 |
|
|
|
2 |
O |
-0.664 |
|
|
|
3 |
H |
-0.045 |
|
|
|
4 |
H |
-0.072 |
|
|
|
5 |
H |
-0.072 |
|
|
|
6 |
H |
0.432 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.515 |
-0.072 |
0.000 |
1.516 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.541 |
-3.295 |
0.000 |
y |
-3.295 |
-19.286 |
0.000 |
z |
0.000 |
0.000 |
-20.644 |
|
Traceless |
| x | y | z |
x |
1.424 |
-3.295 |
0.000 |
y |
-3.295 |
0.306 |
0.000 |
z |
0.000 |
0.000 |
-1.730 |
|
Polar |
3z2-r2 | -3.460 |
x2-y2 | 0.745 |
xy | -3.295 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.149 |
-0.070 |
0.000 |
y |
-0.070 |
3.926 |
0.000 |
z |
0.000 |
0.000 |
3.979 |
<r2> (average value of r
2) Å
2
<r2> |
33.474 |
(<r2>)1/2 |
5.786 |