Vibrational Frequencies calculated at HF/LANL2DZ
| 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 |
1875 |
1687 |
82.70 |
58.25 |
0.17 |
0.29 |
| 2 |
A1 |
757 |
681 |
150.04 |
47.75 |
0.32 |
0.48 |
| 3 |
B2 |
515i |
464i |
76.17 |
7.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1058.6 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 952.6 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 HF/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.729 |
|
|
|
| 2 |
C |
-0.364 |
|
|
|
| 3 |
C |
-0.364 |
|
|
|
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 |
3.191 |
3.191 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.189 |
0.000 |
0.000 |
| y |
0.000 |
-26.604 |
0.000 |
| z |
0.000 |
0.000 |
-26.820 |
|
| Traceless |
| | x | y | z |
| x |
4.523 |
0.000 |
0.000 |
| y |
0.000 |
-2.099 |
0.000 |
| z |
0.000 |
0.000 |
-2.424 |
|
| Polar |
| 3z2-r2 | -4.848 |
| x2-y2 | 4.415 |
| 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 |
3.780 |
0.000 |
0.000 |
| y |
0.000 |
6.571 |
0.000 |
| z |
0.000 |
0.000 |
7.164 |
<r2> (average value of r
2) Å
2
| <r2> |
34.526 |
| (<r2>)1/2 |
5.876 |