Vibrational Frequencies calculated at HSEh1PBE/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 |
1845 |
1770 |
21.12 |
29.82 |
0.09 |
0.17 |
| 2 |
A1 |
818 |
785 |
151.62 |
34.35 |
0.33 |
0.49 |
| 3 |
B2 |
169 |
162 |
88.48 |
10.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1415.9 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1358.7 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 HSEh1PBE/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.504 |
|
|
|
| 2 |
C |
-0.252 |
|
|
|
| 3 |
C |
-0.252 |
|
|
|
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 |
2.343 |
2.343 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.634 |
0.000 |
0.000 |
| y |
0.000 |
-26.080 |
0.000 |
| z |
0.000 |
0.000 |
-25.504 |
|
| Traceless |
| | x | y | z |
| x |
3.158 |
0.000 |
0.000 |
| y |
0.000 |
-2.010 |
0.000 |
| z |
0.000 |
0.000 |
-1.148 |
|
| Polar |
| 3z2-r2 | -2.296 |
| x2-y2 | 3.446 |
| 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 |
6.109 |
0.000 |
| z |
0.000 |
0.000 |
6.986 |
<r2> (average value of r
2) Å
2
| <r2> |
39.540 |
| (<r2>)1/2 |
6.288 |