Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
1868 |
1787 |
21.01 |
30.36 |
0.10 |
0.18 |
2 |
A1 |
833 |
797 |
162.21 |
32.56 |
0.33 |
0.50 |
3 |
B2 |
126 |
121 |
88.15 |
10.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1413.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1351.8 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.521 |
|
|
|
2 |
C |
-0.261 |
|
|
|
3 |
C |
-0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.417 |
2.417 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.560 |
0.000 |
0.000 |
y |
0.000 |
-26.055 |
0.000 |
z |
0.000 |
0.000 |
-25.591 |
|
Traceless |
| x | y | z |
x |
3.263 |
0.000 |
0.000 |
y |
0.000 |
-1.979 |
0.000 |
z |
0.000 |
0.000 |
-1.284 |
|
Polar |
3z2-r2 | -2.567 |
x2-y2 | 3.495 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.178 |
0.000 |
0.000 |
y |
0.000 |
6.112 |
0.000 |
z |
0.000 |
0.000 |
6.904 |
<r2> (average value of r
2) Å
2
<r2> |
39.453 |
(<r2>)1/2 |
6.281 |