Vibrational Frequencies calculated at B2PLYP/Def2TZVPP
| 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 |
1792 |
1792 |
20.71 |
30.53 |
0.08 |
0.15 |
| 2 |
A1 |
801 |
801 |
156.02 |
40.05 |
0.23 |
0.37 |
| 3 |
B2 |
164 |
164 |
105.97 |
11.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1378.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1378.6 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 B2PLYP/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.309 |
|
|
|
| 2 |
C |
-0.154 |
|
|
|
| 3 |
C |
-0.154 |
|
|
|
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 |
2.438 |
2.438 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.941 |
0.000 |
0.000 |
| y |
0.000 |
-26.413 |
0.000 |
| z |
0.000 |
0.000 |
-25.554 |
|
| Traceless |
| | x | y | z |
| x |
3.043 |
0.000 |
0.000 |
| y |
0.000 |
-2.166 |
0.000 |
| z |
0.000 |
0.000 |
-0.877 |
|
| Polar |
| 3z2-r2 | -1.754 |
| x2-y2 | 3.472 |
| 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 |
4.891 |
0.000 |
0.000 |
| y |
0.000 |
6.602 |
0.000 |
| z |
0.000 |
0.000 |
7.542 |
<r2> (average value of r
2) Å
2
| <r2> |
39.758 |
| (<r2>)1/2 |
6.305 |